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Home> Encyclopedia >   /  Pharmaceutical  /  Pharmaceutical Intermediates  /  Custom Manufacturing  /  Organic Intermediate  /  Herbal Extract
9,10,11-Trioxatetracyclo[6.2.1.02,7.03,6]undecane (8CI,9CI) structure
9,10,11-Trioxatetracyclo[6.2.1.02,7.03,6]undecane (8CI,9CI) structure

9,10,11-Trioxatetracyclo[6.2.1.02,7.03,6]undecane (8CI,9CI)

Iupac Name:1-O-[(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl (2R)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate
CAS No.:26833-87-4
Molecular Weight:545.629
1. Names and Identifiers
1.1 Name
9,10,11-Trioxatetracyclo[6.2.1.02,7.03,6]undecane (8CI,9CI)
1.2 CAS No.
26833-87-4
1.3 CID
285033
1.4 Molecular Formula
C20H12S (isomer)
1.5 Inchi
InChI=1S/C29H39NO9/c1-27(2,33)8-5-10-29(34,16-23(31)36-4)26(32)39-25-22(35-3)15-28-9-6-11-30(28)12-7-18-13-20-21(38-17-37-20)14-19(18)24(25)28/h13-15,24-25,33-34H,5-12,16-17H2,1-4H3/t24-,25-,28+,29-/m1/s1
1.6 InChkey
HYFHYPWGAURHIV-JFIAXGOJSA-N
1.7 Canonical Smiles
CC(C)(CCCC(CC(=O)OC)(C(=O)OC1C2C3=CC4=C(C=C3CCN5C2(CCC5)C=C1OC)OCO4)O)O
1.8 Isomers Smiles
CC(C)(CCC[C@@](CC(=O)OC)(C(=O)O[C@H]1[C@H]2C3=CC4=C(C=C3CCN5[C@@]2(CCC5)C=C1OC)OCO4)O)O
2. Properties
3.1 Melting point
144-146 °C
3.1 Refractive index
1.604
3.1 Vapour pressure
2.41E-21mmHg at 25°C
3.1 Precise Quality
545.26200
3.1 PSA
134.99000
3.1 logP
2.60430
3. Safety and Handling
4.1 Risk Statements
R26/27/28
4.1 Safety Statements
36/37/39-45-27-26
4.1 Packing Group
II
4.1 Hazard Class
6.1(a)
4.1 RIDADR
UN 1544 6
4.1 WGK Germany
3
4.1 RTECS
FK0260000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H300 Fatal if swallowed

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

Response

P301+P310 IF SWALLOWED: Immediately call a POISON CENTER/doctor/\u2026

P321 Specific treatment (see ... on this label).

P330 Rinse mouth.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:545.629g/mol
  • Molecular Formula:C20H12S
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:545.26248182
  • Monoisotopic Mass:545.26248182
  • Complexity:968
  • Rotatable Bond Count:11
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:10
  • Topological Polar Surface Area:124
  • Heavy Atom Count:39
  • Defined Atom Stereocenter Count:4
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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