2-[(2R,4aS,7S,8aR)-7,8a-dihydroxy-4a-methyl-8-methylidene-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid
PubChem CID: 102065497
Connections displayed (default: 10).
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| Topological Polar Surface Area | 77.8 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 441.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 2-[(2R,4aS,7S,8aR)-7,8a-dihydroxy-4a-methyl-8-methylidene-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 1.2 |
| Molecular Formula | C15H22O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FCBNTAJEZHMKMS-DHMWGJHJSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -3.338 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.201 |
| Compound Name | 2-[(2R,4aS,7S,8aR)-7,8a-dihydroxy-4a-methyl-8-methylidene-2,3,4,5,6,7-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 | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1152893999999995 |
| Inchi | InChI=1S/C15H22O4/c1-9(13(17)18)11-4-6-14(3)7-5-12(16)10(2)15(14,19)8-11/h11-12,16,19H,1-2,4-8H2,3H3,(H,17,18)/t11-,12+,14+,15+/m1/s1 |
| Smiles | C[C@@]12CC[C@H](C[C@@]1(C(=C)[C@H](CC2)O)O)C(=C)C(=O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cannabis Sativa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Primula Viscosa (Plant) Rel Props:Source_db:cmaup_ingredients