(1R,1aS,2aR,6aS,7aR)-1-[(3S)-3-hydroxybutyl]-1a-methyl-5-propan-2-ylidene-1,2,2a,3,6,6a,7,7a-octahydrocyclopropa[b]naphthalen-4-one
PubChem CID: 163076431
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| Topological Polar Surface Area | 37.3 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 474.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1R,1aS,2aR,6aS,7aR)-1-[(3S)-3-hydroxybutyl]-1a-methyl-5-propan-2-ylidene-1,2,2a,3,6,6a,7,7a-octahydrocyclopropa[b]naphthalen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 4.2 |
| Molecular Formula | C19H30O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FEIIJUYBHAKWPN-ORQVODGASA-N |
| Fcsp3 | 0.8421052631578947 |
| Logs | -4.176 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.231 |
| Compound Name | (1R,1aS,2aR,6aS,7aR)-1-[(3S)-3-hydroxybutyl]-1a-methyl-5-propan-2-ylidene-1,2,2a,3,6,6a,7,7a-octahydrocyclopropa[b]naphthalen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 290.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 290.225 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 290.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.1139714 |
| Inchi | InChI=1S/C19H30O2/c1-11(2)15-7-13-8-17-16(6-5-12(3)20)19(17,4)10-14(13)9-18(15)21/h12-14,16-17,20H,5-10H2,1-4H3/t12-,13+,14-,16+,17+,19-/m0/s1 |
| Smiles | C[C@@H](CC[C@@H]1[C@@H]2[C@]1(C[C@@H]3CC(=O)C(=C(C)C)C[C@@H]3C2)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Curcuma Zedoaria (Plant) Rel Props:Source_db:cmaup_ingredients