(1S,4R,4aS,5S,7S,7aS)-5-hydroxy-7-(hydroxymethyl)-1-methoxy-4-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one
PubChem CID: 3009696
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| Compound Synonyms | (1S,4R,4aS,5S,7S,7aS)-5-hydroxy-7-(hydroxymethyl)-1-methoxy-4-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one, caiophoraenin, CHEMBL495270, ZVEZLXLQLYOFMK-DRZZNBKRSA-, DTXSID601110212, 652145-41-0, 1alpha-methoxy-6alpha,10-dihydroxyisoepiiridomyrmecin, (1S,4R,4aS,5S,7S,7aS)-Hexahydro-5-hydroxy-7-(hydroxymethyl)-1-methoxy-4-methylcyclopenta[c]pyran-3(1H)-one, Cyclopenta[c]pyran-3(1H)-one, hexahydro-5-hydroxy-7-(hydroxymethyl)-1-methoxy-4-methyl-, (1S,4R,4aS,5S,7S,7aS)-, InChI=1/C11H18O5/c1-5-8-7(13)3-6(4-12)9(8)11(15-2)16-10(5)14/h5-9,11-13H,3-4H2,1-2H3/t5-,6-,7+,8+,9+,11+/m1/s1 |
|---|---|
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 280.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,4R,4aS,5S,7S,7aS)-5-hydroxy-7-(hydroxymethyl)-1-methoxy-4-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.0 |
| Molecular Formula | C11H18O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZVEZLXLQLYOFMK-DRZZNBKRSA-N |
| Fcsp3 | 0.9090909090909092 |
| Logs | -2.837 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.726 |
| Compound Name | (1S,4R,4aS,5S,7S,7aS)-5-hydroxy-7-(hydroxymethyl)-1-methoxy-4-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 230.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 230.115 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 230.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.141912 |
| Inchi | InChI=1S/C11H18O5/c1-5-8-7(13)3-6(4-12)9(8)11(15-2)16-10(5)14/h5-9,11-13H,3-4H2,1-2H3/t5-,6-,7+,8+,9+,11+/m1/s1 |
| Smiles | C[C@@H]1[C@H]2[C@H](C[C@@H]([C@@H]2[C@H](OC1=O)OC)CO)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Caiophora Coronata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all