10-hydroxy-4,4,6a,12b-tetramethyl-2,3,4a,5,6,12a-hexahydro-1H-benzo[a]xanthen-9-one
Basic information
- CAS
73573-17-8- Standard SMILES
CC1(C)CCCC2(C)C1CCC1(C)OC3=CC(=O)C(O)=CC3=CC12- InChIKey
LOCMLXSTDCXZFJ-UHFFFAOYSA-N- Molecular formula
- C21H28O3
- Average molar mass
- 328.4 g/mol
- Monoisotopic mass
- 328.20384475
Names & identifiers
- Preferred name
- 10-hydroxy-4,4,6a,12b-tetramethyl-2,3,4a,5,6,12a-hexahydro-1H-benzo[a]xanthen-9-one
- IUPAC
- 10-hydroxy-4,4,6a,12b-tetramethyl-2,3,4a,5,6,12a-hexahydro-1H-benzo[a]xanthen-9-one
- English name
- Puupehenone
- Molecular formula
- C21H28O3
- Molecular weight
- 328.45
Names & synonyms
10-hydroxy-4,4,6a,12b-tetramethyl-2,3,4a,5,6,12a-hexahydro-1H-benzo[a]xanthen-9-one10-hydroxy-4,4,6a,12b-tetramethyl-1,2,3,4,4a,5,6,6a,12a,12b-decahydro-9h-benzo[a]xanthen-9-oneNSC2924469H-Benzo[a]xanthen-9-one,1,2,3,4,4a,5,6,6a,12a,12b-decahydro-10-hydroxy-4,4,6a,12b-tetramethyl-,(4aS,6aS,12aR,12bS)-DTXSID10994365MFCD03095569NSC-292446NSC 292446Puupehenone1,2,3,4,4aβ,5,6,6a,12aβ,12b-Decahydro-10-hydroxy-4,4,6aβ,12bα-tetramethyl-9H-benzo[a]xanthen-9-one(4aS)-1,2,3,4,4aβ,5,6,6a,12aβ,12b-Decahydro-10-hydroxy-4,4,6aβ,12bα-tetramethyl-9H-benzo[a]xanthen-9-one(4aS)-4,4,6aβ,12bα-Tetramethyl-10-hydroxy-2,3,4,4aβ,5,6,6a,9,12aβ,12b-decahydro-1H-benzo[a]xanthene-9-one
Show more names
(4aS)-10-Hydroxy-4,4,6aβ,12bα-tetramethyl-1,2,3,4,4aβ,5,6,6a,12aβ,12b-decahydro-9H-benzo[a]xanthene-9-one9H-Benzo[a]xanthen-9-one, 1,2,3,4,4a,5,6,6a,12a,12b-decahydro-10-hydroxy-4,4,6a,12b-tetramethyl-, (4aS,6aS,12aR,12bS)-9H-BENZO(A)XANTHEN-9-ONE, 1,2,3,4,4A,5,6,6A,12A,12B-DECAHYDRO-10-HYDROXY-4, 4,6A,12B-TETRAMETHYL-,(4A'ALPHA,6A-ALPHA,12A-ALPHA,12B-BETA)-(+)
Database identifiers
- CAS
73573-17-8- PubChem CID
- 4988
- DTXSID
DTXSID10994365
Properties
Computed structural properties
- XLogP
- 4.8
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 696
Physicochemical properties
- Melting point
- 78 · 78-83 °C (decomp)
- Boiling point
- 486.3 · 486.3±45.0 °C(Predicted)
- Density
- 1.16 · 1.16±0.1 g/cm3(Predicted)
- pka
- 8.2 · 8.20±0.70(Predicted)
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