(2S,3S,4aS,8R,8aS)-4,4,8a-trimethyl-7-methylidene-8-[(2Z)-3-methylpenta-2,4-dienyl]-2,3,4a,5,6,8-hexahydro-1H-naphthalene-2,3-diol
PubChem CID: 11066687
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| Compound Synonyms | CHEMBL463076 |
|---|---|
| Prediction Swissadme | 1.0 |
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Inchi Key | CYVDNLSWCPUNBX-WVIPGNSGSA-N |
| Fcsp3 | 0.7 |
| Rotatable Bond Count | 3.0 |
| Heavy Atom Count | 22.0 |
| Compound Name | (2S,3S,4aS,8R,8aS)-4,4,8a-trimethyl-7-methylidene-8-[(2Z)-3-methylpenta-2,4-dienyl]-2,3,4a,5,6,8-hexahydro-1H-naphthalene-2,3-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 304.24 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 304.24 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 488.0 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 304.5 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S,3S,4aS,8R,8aS)-4,4,8a-trimethyl-7-methylidene-8-[(2Z)-3-methylpenta-2,4-dienyl]-2,3,4a,5,6,8-hexahydro-1H-naphthalene-2,3-diol |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Prediction Hob | 1.0 |
| Esol | -4.4844387999999995 |
| Inchi | InChI=1S/C20H32O2/c1-7-13(2)8-10-15-14(3)9-11-17-19(4,5)18(22)16(21)12-20(15,17)6/h7-8,15-18,21-22H,1,3,9-12H2,2,4-6H3/b13-8-/t15-,16+,17-,18-,20+/m1/s1 |
| Smiles | C/C(=C/C[C@@H]1C(=C)CC[C@H]2[C@]1(C[C@@H]([C@H](C2(C)C)O)O)C)/C=C |
| Xlogp | 4.7 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C20H32O2 |
- 1. Outgoing r'ship
FOUND_INto/from Plectranthus Fruticosus (Plant) Rel Props:Source_db:cmaup_ingredients