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Home> Encyclopedia > Hot Product Listed 5   > 5H-2,4a-Methano-4H,7H-oxireno[2,3]cyclohepta[1,2-d][2]benzoxepin-4-one,10,11-bis(acetyloxy)decahydro...
5965-83-3 structure

5H-2,4a-Methano-4H,7H-oxireno[2,3]cyclohepta[1,2-d][2]benzoxepin-4-one,10,11-bis(acetyloxy)decahydro-7-hydroxy-8,8,11a-trimethyl-3-methylene-,(2S,4aS,7R,7aR,10S,11R,11aS,11bS,12aR)- (9CI)

Iupac Name:2-hydroxy-5-sulfobenzoic acid;dihydrate
CAS No.:5965-83-3
EINECS(EC#): 206-906-4
Molecular Weight:254.209
Molecular Formula:C19H21F3N6O2 (isomer)
Names and Identifiers
Synonyms

(-)-Secoexsertifolin B 5H-2,4a-Methano-4H,7H-oxireno[2,3]cyclohepta[1,2-d][2]benzoxepin-4-one,10,11-bis(acetyloxy)decahydro-7-hydroxy-8,8,11a-trimethyl-3-methylene-, [2S-(2a,4aa,7b,7ab,10a,11a,11aa,11bR*,12ab)]- Secoexsertifolin B

Inchi
InChI=1S/C7H6O6S.2H2O/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10;;/h1-3,8H,(H,9,10)(H,11,12,13);2*1H2
InChkey
BHDKTFQBRFWJKR-UHFFFAOYSA-N
Canonical Smiles
C1=CC(=C(C=C1S(=O)(=O)O)C(=O)O)O.O.O
Isomers Smiles
C1=CC(=C(C=C1S(=O)(=O)[O-])C(=O)[O-])O
Properties
Density
1.102
Melting Point
106-110℃
Boiling Point
726.6°C at 760 mmHg
Flash Point
270.8 °C
HS Code
2918230000
Safety and Handling
Risk Statements
R22;R34
Safety Statements
S26;S36/37/39;S45
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:254.209g/mol
  • Molecular Formula:C19H21F3N6O2
  • Compound Is Canonicalized:True
  • Exact Mass:254.01
  • Monoisotopic Mass:254.01
  • Complexity:316
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:5
  • Hydrogen Bond Acceptor Count:8
  • Topological Polar Surface Area:122A^2
  • Heavy Atom Count:16
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:3
  • CACTVS Substructure Key Fingerprint: AAADccBgPABAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgQACAAADASA2AAwD4AAAoKI AiDSCHBCAEAkIAAIiBkGCMgIJzaCFRKAcUAl4BEImYeIyCCOAIAAgAAIAAABAAEAABAAAAAAAAAA AA==
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