3-O-[(E)-5-[(1R,4aR,8aR)-1,4a,5-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpent-2-enyl] 1-O-methyl propanedioate
PubChem CID: 163050963
Connections displayed (default: 10).
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| Topological Polar Surface Area | 69.7 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 689.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 3-O-[(E)-5-[(1R,4aR,8aR)-1,4a,5-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpent-2-enyl] 1-O-methyl propanedioate |
| Prediction Hob | 0.0 |
| Xlogp | 4.9 |
| Molecular Formula | C23H34O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WIVVKYOJHXCGPE-SQNPIEFZSA-N |
| Fcsp3 | 0.6956521739130435 |
| Logs | -4.762 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.443 |
| Compound Name | 3-O-[(E)-5-[(1R,4aR,8aR)-1,4a,5-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpent-2-enyl] 1-O-methyl propanedioate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 390.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 390.241 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 390.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.785724000000001 |
| Inchi | InChI=1S/C23H34O5/c1-16(8-12-28-21(26)15-20(25)27-5)7-11-22(3)9-6-10-23(4)17(2)13-18(24)14-19(22)23/h8,13,19H,6-7,9-12,14-15H2,1-5H3/b16-8+/t19-,22-,23+/m1/s1 |
| Smiles | CC1=CC(=O)C[C@H]2[C@]1(CCC[C@]2(C)CC/C(=C/COC(=O)CC(=O)OC)/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