(1S,2S,4aS,5R,6R,8aR)-5-[(3R)-3-hydroxy-3-methylpent-4-enyl]-1,5,6,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalene-1,2-diol
PubChem CID: 101181864
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| Topological Polar Surface Area | 60.7 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 464.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,2S,4aS,5R,6R,8aR)-5-[(3R)-3-hydroxy-3-methylpent-4-enyl]-1,5,6,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalene-1,2-diol |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Molecular Formula | C20H36O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BBYQYMNXQRGCRE-JTXVKPEGSA-N |
| Fcsp3 | 0.9 |
| Logs | -3.779 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.657 |
| Compound Name | (1S,2S,4aS,5R,6R,8aR)-5-[(3R)-3-hydroxy-3-methylpent-4-enyl]-1,5,6,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalene-1,2-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 324.266 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 324.266 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 324.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8496309999999996 |
| Inchi | InChI=1S/C20H36O3/c1-7-17(3,22)12-13-18(4)14(2)10-11-19(5)15(18)8-9-16(21)20(19,6)23/h7,14-16,21-23H,1,8-13H2,2-6H3/t14-,15+,16+,17+,18-,19-,20-/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2([C@H]([C@]1(C)CC[C@](C)(C=C)O)CC[C@@H]([C@@]2(C)O)O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vitex Rotundifolia (Plant) Rel Props:Source_db:cmaup_ingredients