(1S,2R,3R,4S,4aR,8aR)-3,4a,8,8-tetramethyl-4-[(2Z)-3-methylpenta-2,4-dienyl]-2,4,5,6,7,8a-hexahydro-1H-naphthalene-1,2,3-triol
PubChem CID: 70698052
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| Compound Synonyms | CHEBI:67797, Q27136274 |
|---|---|
| Topological Polar Surface Area | 60.7 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 495.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,2R,3R,4S,4aR,8aR)-3,4a,8,8-tetramethyl-4-[(2Z)-3-methylpenta-2,4-dienyl]-2,4,5,6,7,8a-hexahydro-1H-naphthalene-1,2,3-triol |
| Prediction Hob | 1.0 |
| Xlogp | 4.5 |
| Molecular Formula | C20H34O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JEZOMVOAWYLQAJ-CVYKSZLNSA-N |
| Fcsp3 | 0.8 |
| Logs | -4.36 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.27 |
| Compound Name | (1S,2R,3R,4S,4aR,8aR)-3,4a,8,8-tetramethyl-4-[(2Z)-3-methylpenta-2,4-dienyl]-2,4,5,6,7,8a-hexahydro-1H-naphthalene-1,2,3-triol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 322.251 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 322.251 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 322.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.4512317999999995 |
| Inchi | InChI=1S/C20H34O3/c1-7-13(2)9-10-14-19(5)12-8-11-18(3,4)16(19)15(21)17(22)20(14,6)23/h7,9,14-17,21-23H,1,8,10-12H2,2-6H3/b13-9-/t14-,15-,16+,17+,19-,20+/m0/s1 |
| Smiles | C/C(=C/C[C@H]1[C@@]2(CCCC([C@H]2[C@@H]([C@H]([C@]1(C)O)O)O)(C)C)C)/C=C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Blumea Balsamifera (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Blumea Glomerata (Plant) Rel Props:Source_db:cmaup_ingredients