Basic information
- CAS
62003-89-8- Standard SMILES
CC12CCC(Br)C(C)(C)C1CC=C1C(=O)OCC1O2- InChIKey
BEMNKPXNGWTBLQ-UHFFFAOYSA-N- Molecular formula
- C15H21BrO3
- Average molar mass
- 329.23 g/mol
- Monoisotopic mass
- 328.06741
Names & identifiers
- Preferred name
- (3aR)-7alpha-Bromo-3a,4a,5,6,7,8,8abeta,9-octahydro-4aalpha,8,8-trimethylfuro[3,4-b][1]benzoxepin-1(3H)-one
- IUPAC
- 7-bromo-6,6,9a-trimethyl-5,5a,7,8,9,10a-hexahydro-1H-furo[3,4-b][1]benzoxepin-3-one
- English name
- (3aR)-7α-Bromo-3a,4a,5,6,7,8,8aβ,9-octahydro-4aα,8,8-trimethylfuro[3,4-b][1]benzoxepin-1(3H)-one
- Molecular formula
- C15H21BrO3
- Molecular weight
- 329.23
Names & synonyms
(3aR)-7alpha-Bromo-3a,4a,5,6,7,8,8abeta,9-octahydro-4aalpha,8,8-trimethylfuro[3,4-b][1]benzoxepin-1(3H)-oneCHEMBL2000644NSC267711NSC-267711NCI60_002166Furo[3, 7-bromo-3a,4a,5,6,7,8,8a,9-octahydro-4a,8,8-trimethyl-, [3aR-(3a.alpha.,4a.beta.,7.beta.,8a.alpha.)]-Aplysistatin(3aR)-7α-Bromo-3a,4a,5,6,7,8,8aβ,9-octahydro-4aα,8,8-trimethylfuro[3,4-b][1]benzoxepin-1(3H)-one(3aR)-7α-Bromo-3aβ,4a,5,6,7,8,8aβ,9-octahydro-4aα,8,8-trimethylfuro[3,4-b][1]benzoxepin-1(3H)-one(3aR,4aS,7S,8aS)-7-Bromo-3a,4a,5,6,7,8,8a,9-octahydro-4a,8,8-trimethyl-furo[3,4-b][1]benzoxepin-1(3H)-oneFuro[3,4-b][1]benzoxepin-1(3H)-one, 7-bromo-3a,4a,5,6,7,8,8a,9-octahydro-4a,8,8-trimethyl-, (3aR,4aS,7S,8aS)-
Database identifiers
- CAS
62003-89-8- PubChem CID
- 320370
- ChEMBL
CHEMBL2000644
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 35.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 443
Physicochemical properties
- Melting point
- 160 · 160-161 °C
- Boiling point
- 441.097 · 441.097±45.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.38 · 1.38
Chemistry & industry
Suppliers2 total
TargetMol中国（陶术生物）15002134094 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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