(1S,2R,4aR,5S,8aR)-5-(hydroxymethyl)-2,5,8a-trimethyl-1-[(2E)-3-methylpenta-2,4-dienyl]-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ol
PubChem CID: 163078293
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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 | 455.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,2R,4aR,5S,8aR)-5-(hydroxymethyl)-2,5,8a-trimethyl-1-[(2E)-3-methylpenta-2,4-dienyl]-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ol |
| Prediction Hob | 1.0 |
| Xlogp | 5.2 |
| Molecular Formula | C20H34O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BORUTNVEHDYDPQ-XRRSCZSISA-N |
| Fcsp3 | 0.8 |
| Logs | -3.919 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.645 |
| Compound Name | (1S,2R,4aR,5S,8aR)-5-(hydroxymethyl)-2,5,8a-trimethyl-1-[(2E)-3-methylpenta-2,4-dienyl]-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-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 | -4.733337999999999 |
| Inchi | InChI=1S/C20H34O2/c1-6-15(2)10-13-20(22)16(3)8-9-17-18(4,14-21)11-7-12-19(17,20)5/h6,10,16-17,21-22H,1,7-9,11-14H2,2-5H3/b15-10+/t16-,17-,18-,19-,20+/m1/s1 |
| Smiles | C[C@@H]1CC[C@@H]2[C@@](CCC[C@]2([C@@]1(C/C=C(\C)/C=C)O)C)(C)CO |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aloe Ferox (Plant) Rel Props:Source_db:cmaup_ingredients