[(1S,3S,4aR,5R,7S,7aS)-7-hydroxy-1,3-dimethoxy-7-methyl-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-5-yl] 4-hydroxybenzoate
PubChem CID: 11462293
Connections displayed (default: 10).
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| Topological Polar Surface Area | 94.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 476.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1S,3S,4aR,5R,7S,7aS)-7-hydroxy-1,3-dimethoxy-7-methyl-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-5-yl] 4-hydroxybenzoate |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Molecular Formula | C18H24O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GXUQZHWWGWBNPT-GZHKEPGYSA-N |
| Fcsp3 | 0.6111111111111112 |
| Logs | -3.179 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.169 |
| Compound Name | [(1S,3S,4aR,5R,7S,7aS)-7-hydroxy-1,3-dimethoxy-7-methyl-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-5-yl] 4-hydroxybenzoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 352.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 352.152 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 352.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9496746000000003 |
| Inchi | InChI=1S/C18H24O7/c1-18(21)9-13(24-16(20)10-4-6-11(19)7-5-10)12-8-14(22-2)25-17(23-3)15(12)18/h4-7,12-15,17,19,21H,8-9H2,1-3H3/t12-,13+,14-,15+,17-,18-/m0/s1 |
| Smiles | C[C@@]1(C[C@H]([C@H]2[C@@H]1[C@H](O[C@@H](C2)OC)OC)OC(=O)C3=CC=C(C=C3)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tabebuia Avellanedae (Plant) Rel Props:Source_db:cmaup_ingredients