(2R,4aR,5S,6R,8aR)-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-5,6,8a-trimethyl-1-methylidene-3,4,4a,6,7,8-hexahydro-2H-naphthalen-2-ol
PubChem CID: 101297708
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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 | 453.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2R,4aR,5S,6R,8aR)-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-5,6,8a-trimethyl-1-methylidene-3,4,4a,6,7,8-hexahydro-2H-naphthalen-2-ol |
| Prediction Hob | 0.0 |
| Xlogp | 4.7 |
| Molecular Formula | C20H34O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MPRQZSZQZSSFCW-SKOCSWKHSA-N |
| Fcsp3 | 0.8 |
| Logs | -4.497 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.008 |
| Compound Name | (2R,4aR,5S,6R,8aR)-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-5,6,8a-trimethyl-1-methylidene-3,4,4a,6,7,8-hexahydro-2H-naphthalen-2-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 | -4.462438 |
| Inchi | InChI=1S/C20H34O2/c1-14(10-13-21)8-11-19(4)15(2)9-12-20(5)16(3)17(22)6-7-18(19)20/h10,15,17-18,21-22H,3,6-9,11-13H2,1-2,4-5H3/b14-10+/t15-,17-,18-,19+,20+/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CC/C(=C/CO)/C)CC[C@H](C2=C)O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pinus Cembra (Plant) Rel Props:Source_db:cmaup_ingredients