5a,8-Methano-5aH-cyclohepta[5,6]naphtho[2,1-b]furan-7-methanol, 3b,4,5,6,7,8,9,10,10a,10b-decahydro-7-hydroxy-10b-methyl-, (3balpha,5abeta,7beta,8beta,10aalpha,10bbeta)-
Basic information
- CAS
116297-31-5- Standard SMILES
CC12C=Cc3occc3C1CCC13CC(CCC12)C(O)(CO)C3- InChIKey
JEKMKNDURXDJAD-UHFFFAOYSA-N- Molecular formula
- C20H26O3
- Average molar mass
- 314.4 g/mol
- Monoisotopic mass
- 314.18819469
Overview
See also: Kahweol (annotation moved to).
Names & identifiers
- Preferred name
- 5a,8-Methano-5aH-cyclohepta[5,6]naphtho[2,1-b]furan-7-methanol, 3b,4,5,6,7,8,9,10,10a,10b-decahydro-7-hydroxy-10b-methyl-, (3balpha,5abeta,7beta,8beta,10aalpha,10bbeta)-
- IUPAC
- 17-(hydroxymethyl)-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadeca-5(9),6,10-trien-17-ol
Names & synonyms
116297-31-55a,8-Methano-5aH-cyclohepta(5,6)naphtho(2,1-b)furan-7-methanol, 3b,4,5,6,7,8,9,10,10a,10b-decahydro-7-hydroxy-10b-methyl-, (3balpha,5abeta,7beta,8beta,10aalpha,10bbeta)-5a,8-Methano-5aH-cyclohepta[5,6]naphtho[2,1-b]furan-7-methanol, 3b,4,5,6,7,8,9,10,10a,10b-decahydro-7-hydroxy-10b-methyl-, (3balpha,5abeta,7beta,8beta,10aalpha,10bbeta)-RefChem:30507817-(Hydroxymethyl)-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadeca-5(9),6,10-trien-17-olKahweol [M+H]+SCHEMBL19239956DTXSID601100380MFCD00171665AKOS037514970DB-055207NS00018058
Show more names
5a,8-Methano-5aH-cyclohepta[5,6]naphtho[2,1-b]furan-7-methanol, 3b,4,5,6,7,8,9,10,10a,10b-decahydro-7-hydroxy-10b-methyl-, (3bI+/-,5aI(2),7I(2),8I(2),10aI+/-,10bI(2))-
Database identifiers
- CAS
116297-31-5、6894-43-5
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 53.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 545
Experimental & physicochemical properties
Melting Point143 - 143.5 °C
Physical DescriptionSolid
Chemistry & industry
Pharmacology
Cellular LocationsExtracellular
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…