methyl (1S,4aR,5R,8aS)-5-[(3R)-5-hydroxy-3-methylpentyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
PubChem CID: 163002523
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| Topological Polar Surface Area | 46.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 472.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl (1S,4aR,5R,8aS)-5-[(3R)-5-hydroxy-3-methylpentyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 5.2 |
| Molecular Formula | C21H36O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RBLSXVITVQCZSU-UVRZSJBRSA-N |
| Fcsp3 | 0.8571428571428571 |
| Logs | -1.423 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.009 |
| Compound Name | methyl (1S,4aR,5R,8aS)-5-[(3R)-5-hydroxy-3-methylpentyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 336.266 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 336.266 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 336.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.7529992 |
| Inchi | InChI=1S/C21H36O3/c1-15(11-14-22)7-9-17-16(2)8-10-18-20(17,3)12-6-13-21(18,4)19(23)24-5/h15,17-18,22H,2,6-14H2,1,3-5H3/t15-,17-,18+,20-,21+/m1/s1 |
| Smiles | C[C@H](CC[C@@H]1C(=C)CC[C@H]2[C@@]1(CCC[C@]2(C)C(=O)OC)C)CCO |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Juniperus Oxycedrus (Plant) Rel Props:Source_db:cmaup_ingredients