3-O-[(E)-5-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] 1-O-methyl propanedioate
PubChem CID: 14167408
Connections displayed (default: 10).
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| Topological Polar Surface Area | 52.6 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 643.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 3-O-[(E)-5-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] 1-O-methyl propanedioate |
| Prediction Hob | 0.0 |
| Xlogp | 6.4 |
| Molecular Formula | C24H38O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NZWCXYFCEROKHB-RBBSPNSISA-N |
| Fcsp3 | 0.75 |
| Logs | -5.586 |
| Rotatable Bond Count | 9.0 |
| Logd | 4.794 |
| Compound Name | 3-O-[(E)-5-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] 1-O-methyl propanedioate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 390.277 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 390.277 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 390.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.718396800000001 |
| Inchi | InChI=1S/C24H38O4/c1-17(12-15-28-22(26)16-21(25)27-6)8-10-19-18(2)9-11-20-23(3,4)13-7-14-24(19,20)5/h9,12,19-20H,7-8,10-11,13-16H2,1-6H3/b17-12+/t19-,20-,24+/m0/s1 |
| Smiles | CC1=CC[C@@H]2[C@@]([C@H]1CC/C(=C/COC(=O)CC(=O)OC)/C)(CCCC2(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