8-Hydroxy-4-cadinen-3-one
PubChem CID: 91885247
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| Compound Synonyms | 97372-53-7, 8-Hydroxy-4-cadinen-3-one, 9, A-Hydroxy-ageraphorone, (4aR,5S,6R,8R,8aS)-6-hydroxy-3,8-dimethyl-5-propan-2-yl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one, 9-Hydroxyageraphorone, 8, A-Hydroxycadin-4-en-3-one, (4aR,5S,6R,8R,8aS)-4a,5,6,7,8,8a-Hexahydro-6-hydroxy-3,8-dimethyl-5-(1-methylethyl)-2(1H)-naphthalenone, HY-N2769, AKOS032948723, FS-9210, DA-60608, CS-0023278, (4AR,5S,6R,8R,8AS)-6-HYDROXY-5-ISOPROPYL-3,8-DIMETHYL-4A,5,6,7,8,8A-HEXAHYDRO-1H-NAPHTHALEN-2-ONE, 2(1H)-Naphthalenone,4a,5,6,7,8,8a-hexahydro-6-hydroxy-3,8-dimethyl-5-(1-methylethyl)-,(4aR,5S,6R,8R,8aS)- |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 343.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (4aR,5S,6R,8R,8aS)-6-hydroxy-3,8-dimethyl-5-propan-2-yl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C15H24O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KLDSZMWMGCWFKH-ONAWRNRTSA-N |
| Fcsp3 | 0.8 |
| Logs | -2.689 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.358 |
| Compound Name | 8-Hydroxy-4-cadinen-3-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 236.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 236.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 236.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.041201 |
| Inchi | InChI=1S/C15H24O2/c1-8(2)15-12-5-10(4)13(16)7-11(12)9(3)6-14(15)17/h5,8-9,11-12,14-15,17H,6-7H2,1-4H3/t9-,11+,12+,14-,15+/m1/s1 |
| Smiles | C[C@@H]1C[C@H]([C@H]([C@@H]2[C@H]1CC(=O)C(=C2)C)C(C)C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Consolida Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Croton Tiglium (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Helenium Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Morinda Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients