(3R,4aS,5S,6aS,10aS,10bR)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-5-ol
PubChem CID: 21575986
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| Topological Polar Surface Area | 29.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 470.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (3R,4aS,5S,6aS,10aS,10bR)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-5-ol |
| Prediction Hob | 1.0 |
| Xlogp | 5.0 |
| Molecular Formula | C20H34O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZDNBQBRCMOVBQP-RBLKCTMESA-N |
| Fcsp3 | 0.9 |
| Logs | -4.311 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.059 |
| Compound Name | (3R,4aS,5S,6aS,10aS,10bR)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-5-ol |
| Prediction Hob Swissadme | 1.0 |
| 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 | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.792738 |
| Inchi | InChI=1S/C20H34O2/c1-7-18(4)12-9-14-19(5)11-8-10-17(2,3)15(19)13-16(21)20(14,6)22-18/h7,14-16,21H,1,8-13H2,2-6H3/t14-,15+,16+,18+,19-,20+/m1/s1 |
| Smiles | C[C@@]1(CC[C@@H]2[C@]3(CCCC([C@@H]3C[C@@H]([C@]2(O1)C)O)(C)C)C)C=C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taiwania Cryptomerioides (Plant) Rel Props:Source_db:cmaup_ingredients