Puupehenone
Basic information
- CAS
73573-17-8- Standard SMILES
CC1(C)CCC[C@]2(C)[C@H]3C=C4C=C(O)C(=O)C=C4O[C@@]3(C)CC[C@@H]12- InChIKey
LOCMLXSTDCXZFJ-YHELAOLJSA-N- Molecular formula
- C21H28O3
- Average molar mass
- 328.4 g/mol
- Monoisotopic mass
- 328.20384475
Overview
(4aS,6aS,12aR,12bS)-10-hydroxy-4,4,6a,12b-tetramethyl-2,3,4a,5,6,12a-hexahydro-1H-benzo[a]xanthen-9-one has been reported in Spongiidae, Dactylospongia, and other organisms with data available.
Names & identifiers
- Preferred name
- Puupehenone
- IUPAC
- (4aS,6aS,12aR,12bS)-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
puupehenone73573-17-89H-Benzo(a)xanthen-9-one, 1,2,3,4,4a,5,6,6a,12a,12b-decahydro-10-hydroxy-4,4,6a,12b-tetramethyl-, (4aalpha,6aalpha,12aalpha,12bbeta)-(+)-RefChem:930301(6aS,12aR,12bS)-10-hydroxy-4,4,6a,12b-tetramethyl-2,3,4a,5,6,12a-hexahydro-1H-benzo(a)xanthen-9-one(6aS,12bS)-10-hydroxy-4,4,6a,12b-tetramethyl-2,3,4a,5,6,12a-hexahydro-1H-benzo(a)xanthen-9-one(4aS,6aS,12aR,12bS)-10-hydroxy-4,4,6a,12b-tetramethyl-2,3,4a,5,6,12a-hexahydro-1H-benzo[a]xanthen-9-oneNSC 292446orb1740700SCHEMBL3038215DB-214868P8382
Show more names
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)-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(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-,(4A'ALPHA,6A-ALPHA,12A-ALPHA,12B-BETA)-(+)
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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