3-O-[(E)-5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] 1-O-methyl propanedioate
PubChem CID: 14262926
Connections displayed (default: 10).
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| Topological Polar Surface Area | 72.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 637.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 3-O-[(E)-5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] 1-O-methyl propanedioate |
| Prediction Hob | 0.0 |
| Xlogp | 5.7 |
| Molecular Formula | C24H40O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BSFKELIWSIJBDC-ALZFYXPNSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -5.135 |
| Rotatable Bond Count | 9.0 |
| Logd | 4.259 |
| Compound Name | 3-O-[(E)-5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] 1-O-methyl propanedioate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 408.288 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 408.288 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 408.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.370189800000001 |
| Inchi | InChI=1S/C24H40O5/c1-17(11-15-29-21(26)16-20(25)28-6)8-9-19-23(4)13-7-12-22(2,3)18(23)10-14-24(19,5)27/h11,18-19,27H,7-10,12-16H2,1-6H3/b17-11+/t18-,19+,23-,24+/m0/s1 |
| Smiles | C/C(=C\COC(=O)CC(=O)OC)/CC[C@@H]1[C@]2(CCCC([C@@H]2CC[C@@]1(C)O)(C)C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Kola (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Rhododendron Anthopogonoides (Plant) Rel Props:Source_db:cmaup_ingredients