Cymobarbatol
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Basic information
- CAS
124962-11-4- Standard SMILES
CC1(C)[C@@H](Br)CC[C@@]2(C)Oc3cc(Br)c(O)cc3C[C@@H]12- InChIKey
ALTFOIOEOXFNOO-OFQRWUPVSA-N- Molecular formula
- C16H20Br2O2
- Average molar mass
- 404.14 g/mol
- Monoisotopic mass
- 401.98301
Overview
Cymobarbatol is a member of xanthenes.
Names & identifiers
- Preferred name
- Cymobarbatol
- IUPAC
- (7S,8aS,10aR)-3,7-dibromo-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-ol
- English name
- cymobarbatol
- Molecular formula
- C16H20Br2O2
- Molecular weight
- 404.14
Names & synonyms
Cymobarbatol124962-11-4(7S,8aS,10aR)-3,7-dibromo-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-ol1H-Xanthen-7-ol, 2,6-dibromo-2,3,4,4a,9,9a-hexahydro-1,1,4a-trimethyl-, (2S-(2alpha,4abeta,9abeta))-RefChem:1301134-IsocymobarbatolCHEMBL485050SCHEMBL30849923DTXSID60924975CHEBI:225147(2S,4aR,9aS)-2,6-dibromo-1,1,4a-trimethyl-2,3,4,4a,9,9a-hexahydro-1H-xanthen-7-ol2,6-Dibromo-1,1,4a-trimethyl-2,3,4,4a,9,9a-hexahydro-1H-xanthen-7-ol
Show more names
1H-Xanthen-7-ol, 2,6-dibromo-2,3,4,4a,9,9a-hexahydro-1,1,4a-trimethyl-, (2S,4aR,9aS)-
Database identifiers
- CAS
124962-11-4- PubChem CID
- 130296
- DTXSID
DTXSID60924975- ChEMBL
CHEMBL485050- ChEBI
CHEBI:225147- Nikkaji
- J494.237J
Properties
Computed structural propertiesFilling in
- XLogP
- 5.3
- Topological polar surface area
- 29.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 387
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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