(1S,2R,4aS,8aS)-1-[(1S,2E)-1-hydroxy-3-methylpenta-2,4-dienyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
PubChem CID: 162969583
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| Topological Polar Surface Area | 40.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 464.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,2R,4aS,8aS)-1-[(1S,2E)-1-hydroxy-3-methylpenta-2,4-dienyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol |
| Prediction Hob | 1.0 |
| Xlogp | 5.8 |
| Molecular Formula | C20H34O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IBUYKFNCAOWMBA-AXEWPEQZSA-N |
| Fcsp3 | 0.8 |
| Logs | -4.481 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.382 |
| Compound Name | (1S,2R,4aS,8aS)-1-[(1S,2E)-1-hydroxy-3-methylpenta-2,4-dienyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 306.256 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 306.256 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 306.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.227737999999999 |
| Inchi | InChI=1S/C20H34O2/c1-7-14(2)13-15(21)17-19(5)11-8-10-18(3,4)16(19)9-12-20(17,6)22/h7,13,15-17,21-22H,1,8-12H2,2-6H3/b14-13+/t15-,16-,17+,19-,20+/m0/s1 |
| Smiles | C/C(=C\[C@@H]([C@@H]1[C@]2(CCCC([C@@H]2CC[C@@]1(C)O)(C)C)C)O)/C=C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Piper Betle (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Scapania Undulata (Plant) Rel Props:Source_db:cmaup_ingredients