(Z)-5-[(1S,4aR,5S,8aR)-5-(formyloxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoic acid
PubChem CID: 145966938
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| Compound Synonyms | CHEMBL4211942 |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 564.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (Z)-5-[(1S,4aR,5S,8aR)-5-(formyloxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 5.5 |
| Molecular Formula | C21H32O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WCXNHIXDWYWVJE-MWFWEWJRSA-N |
| Fcsp3 | 0.7142857142857143 |
| Logs | -3.833 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.463 |
| Compound Name | (Z)-5-[(1S,4aR,5S,8aR)-5-(formyloxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 348.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 348.23 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 348.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.9720946 |
| Inchi | InChI=1S/C21H32O4/c1-15(12-19(23)24)6-8-17-16(2)7-9-18-20(3,13-25-14-22)10-5-11-21(17,18)4/h12,14,17-18H,2,5-11,13H2,1,3-4H3,(H,23,24)/b15-12-/t17-,18-,20+,21+/m0/s1 |
| Smiles | C/C(=C/C(=O)O)/CC[C@H]1C(=C)CC[C@@H]2[C@@]1(CCC[C@]2(C)COC=O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Forsythia Suspensa (Plant) Rel Props:Source_db:cmaup_ingredients