1-methoxy-2-nitro-8,9-dihydro-5H-benzo[7]annulen-6(7H)-one

Iupac Name：(1R,4S,5'S,6R,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-6'-[(2S)-butan-2-yl]-21,24-dihydroxy-12-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one

CAS No.: 70288-86-7

Molecular Weight：875.106

Modify Date.: 2022-03-14 04:46

Request For Quotation

1. Names and Identifiers

1.1 Name: 1-methoxy-2-nitro-8,9-dihydro-5H-benzo[7]annulen-6(7H)-one
1.2 Synonyms: 1-Methoxy-2-nitro-5 1-Méthoxy-2-nitro-5 1-methoxy-2-nitro-5,7,8,9-tetrahydro-6H-benzo[7]annulen-6-one 6H-Benzocyclohepten MFCD30470932

1.3 CAS No.: 70288-86-7

1.4 CID: 6427057

1.5 Molecular Formula: C₃H₈O₃S₂ (isomer)

1.6 Inchi: InChI=1S/C48H74O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,19,25-26,28,30-31,33-45,49-50,52H,11,16-18,20-24H2,1-10H3/b13-12+,27-15+,32-14+/t25?,26?,28?,30-,31-,33?,34-,35-,36-,37-,38-,39-,40+,41?,42?,43?,44?,45?,47+,48?/m0/s1

1.7 InChkey: AZSNMRSAGSSBNP-ZLRQRZFZSA-N

1.8 Canonical Smiles: CCC(C)C1C(CCC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)O)OC)OC)C)C

1.9 Isomers Smiles: CCC(C)C1C(CC[C@@]2(O1)C[C@@H]3CC(O2)C/C=C(/C(C(/C=C/C=C/4\COC5C4([C@@H](C=C([C@H]5O)C)C(=O)O3)O)C)O[C@H]6C[C@@H](C([C@@H](O6)C)O[C@H]7C[C@@H](C([C@@H](O7)C)O)OC)OC)\C)C

2. Properties

3.1 Density: 1.3±0.1 g/cm3 (Predicted)

3.1 Melting point: 155～157℃

3.1 Boiling point: 480.8±45.0 °C at 760 mmHg (Predicted)

3.1 Precise Quality: 874.50800

3.1 PSA: 170.06000

3.1 logP: 5.60140

3. Safety and Handling

4.1 Symbol: GHS06;GHS08;

4.1 Signal Word: DANGER

4.1 Risk Statements: 61-25-36-36/38-22

4.1 Safety Statements: 53-26-45-36

4.1 Packing Group: II

4.1 Hazard Class: 6.1(a)

4.1 Hazard Declaration: H300; H351; H360D

4.1 RIDADR: UN 2811 6.1/PG 2

4.1 Caution Statement: Missing Phrase - N15.00950417

4.1 WGK Germany: 3

4.1 RTECS: IH7891500

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 2

Acute toxicity - Dermal, Category 3

Hazardous to the aquatic environment, short-term (Acute) - Category Acute 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Danger
Hazard statement(s)	H300 Fatal if swallowed H311 Toxic in contact with skin H400 Very toxic to aquatic life
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product. P280 Wear protective gloves/protective clothing/eye protection/face protection. P273 Avoid release to the environment.
Response	P301+P310 IF SWALLOWED: Immediately call a POISON CENTER/doctor/\u2026 P321 Specific treatment (see ... on this label). P330 Rinse mouth. P302+P352 IF ON SKIN: Wash with plenty of water/... P312 Call a POISON CENTER/doctor/\u2026if you feel unwell. P361+P364 Take off immediately all contaminated clothing and wash it before reuse. P391 Collect spillage.
Storage	P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

View all

5. Computational chemical data

Molecular Weight: 875.106g/mol
Molecular Formula: C_₃H_₈O_₃S_₂
Compound Is Canonicalized: True
XLogP3-AA: 4.1
Exact Mass: 874.50785703
Monoisotopic Mass: 874.50785703
Complexity: 1680
Rotatable Bond Count: 8
Hydrogen Bond Donor Count: 3
Hydrogen Bond Acceptor Count: 14
Topological Polar Surface Area: 170
Heavy Atom Count: 62
Defined Atom Stereocenter Count: 10
Undefined Atom Stereocenter Count: 10
Defined Bond Stereocenter Count: 3
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADcfB8PAAAAAAAAAAAAAAAAAAAASAAAAAkSJEiAAAAAEAAAAAAGgAACAAADVSwgAMCCAAABgCIAiDSCAAAAAAgAAAICAEAAAgZFBYAIQAiUAAF4AAPsAPK7OzOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

6. Question & Answer

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8. Realated Product Infomation

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92722-75-3 3-methoxy-8,9-dihydro-7H-benzo[7]annulene

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