2-[(2R,5S,7R,8S,8aR)-5,7-dihydroxy-8,8a-dimethyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid
PubChem CID: 11334620
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 77.8 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 439.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 2-[(2R,5S,7R,8S,8aR)-5,7-dihydroxy-8,8a-dimethyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Molecular Formula | C15H22O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LISPNEILPNWOAY-XUWHGSIVSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -2.199 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.329 |
| Compound Name | 2-[(2R,5S,7R,8S,8aR)-5,7-dihydroxy-8,8a-dimethyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 266.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 266.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 266.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2619397999999995 |
| Inchi | InChI=1S/C15H22O4/c1-8(14(18)19)10-4-5-11-13(17)6-12(16)9(2)15(11,3)7-10/h5,9-10,12-13,16-17H,1,4,6-7H2,2-3H3,(H,18,19)/t9-,10-,12-,13+,15-/m1/s1 |
| Smiles | C[C@@H]1[C@@H](C[C@@H](C2=CC[C@H](C[C@]12C)C(=C)C(=O)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Source_db:cmaup_ingredients