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Home> Hot Product Listed C   > Cyclopropa[d]naphthalen-3-ol,decahydro-2,4a,8,8-tetramethyl-, (1aS,2S,3S,4aS,8aS)- (9CI)
25122-46-7 structure

Cyclopropa[d]naphthalen-3-ol,decahydro-2,4a,8,8-tetramethyl-, (1aS,2S,3S,4aS,8aS)- (9CI)

Iupac Name:[(8S,9R,10S,11S,13S,14S,16S,17R)-17-(2-chloroacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
CAS No.:25122-46-7
Molecular Weight:466.974
Molecular Formula:C35H54O14 (isomer)
Names and Identifiers
Synonyms

3-Thujopsanol Cyclopropa[d]naphthalen-3-ol, decahydro-2,4a,8,8-tetramethyl-, [1aS-(1aa,2a,3b,4ab,8aR*)]- Cyclopropa[d]naphthalen-3-ol,decahydro-2,4a,8,8-tetramethyl-, (all-S)-(+)- (8CI)

Inchi
InChI=1S/C25H32ClFO5/c1-5-21(31)32-25(20(30)13-26)14(2)10-18-17-7-6-15-11-16(28)8-9-22(15,3)24(17,27)19(29)12-23(18,25)4/h8-9,11,14,17-19,29H,5-7,10,12-13H2,1-4H3/t14-,17-,18-,19-,22-,23-,24-,25-/m0/s1
InChkey
CBGUOGMQLZIXBE-XGQKBEPLSA-N
Canonical Smiles
CCC(=O)OC1(C(CC2C1(CC(C3(C2CCC4=CC(=O)C=CC43C)F)O)C)C)C(=O)CCl
Isomers Smiles
CCC(=O)O[C@@]1([C@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C
[C@@]43C)F)O)C)C)C(=O)CCl
Properties
Melting Point
195.5-197 °C
Boiling Point
°Cat760mmHg
Vapour
2.58E-15mmHg at 25°C
Refractive Index
1.56
Flash Point
220°C
Safety and Handling
Risk Statements
R36/37/38
Safety Statements
S26;S36
Reach Info
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Reproductive toxicity, Category 1B

Specific target organ toxicity \u2013 repeated exposure, Category 2

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H360 May damage fertility or the unborn child

H373 May cause damage to organs through prolonged or repeated exposure

H413 May cause long lasting harmful effects to aquatic life

Precautionary statement(s)
Prevention

P201 Obtain special instructions before use.

P202 Do not handle until all safety precautions have been read and understood.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P260 Do not breathe dust/fume/gas/mist/vapours/spray.

P273 Avoid release to the environment.

Response

P308+P313 IF exposed or concerned: Get medical advice/ attention.

P314 Get medical advice/attention if you feel unwell.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:466.974g/mol
  • Molecular Formula:C35H54O14
  • Compound Is Canonicalized:True
  • XLogP3-AA:3.8
  • Exact Mass:466.192
  • Monoisotopic Mass:466.192
  • Complexity:929
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:80.7A^2
  • Heavy Atom Count:32
  • Defined Atom Stereocenter Count:8
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcfB4OQAEAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGwIACAAAD1eggEICCAAABgCI AqDSCAIAAAAgAAAICAFAAkhAEBIBAQQCQAAEgAAIAYPIzPDPgAAAAAAAAADAAAYAADAAAYAADAAA AA==
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