(1R,2S,11S)-12,12-dimethyl-6-propan-2-yltricyclo[9.4.0.03,8]pentadeca-3,5,7-triene-1,2,5-triol
PubChem CID: 101317815
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| Topological Polar Surface Area | 60.7 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 433.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,2S,11S)-12,12-dimethyl-6-propan-2-yltricyclo[9.4.0.03,8]pentadeca-3,5,7-triene-1,2,5-triol |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Molecular Formula | C20H30O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PNHKTXLBKGDTNY-CMKODMSKSA-N |
| Fcsp3 | 0.7 |
| Logs | -3.844 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.828 |
| Compound Name | (1R,2S,11S)-12,12-dimethyl-6-propan-2-yltricyclo[9.4.0.03,8]pentadeca-3,5,7-triene-1,2,5-triol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 318.219 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 318.219 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 318.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.404776878260869 |
| Inchi | InChI=1S/C20H30O3/c1-12(2)14-10-13-6-7-17-19(3,4)8-5-9-20(17,23)18(22)15(13)11-16(14)21/h10-12,17-18,21-23H,5-9H2,1-4H3/t17-,18-,20+/m0/s1 |
| Smiles | CC(C)C1=C(C=C2[C@@H]([C@]3(CCCC([C@@H]3CCC2=C1)(C)C)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chamaecyparis Pisifera (Plant) Rel Props:Source_db:cmaup_ingredients