(8S,8a-R)-7-Deacetyl-5-dechloro-1,O8,8,8a-tetrahydro-7-epi-sclerotiorin
PubChem CID: 10710679
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| Compound Synonyms | (8S,8a-R)-7-Deacetyl-5-dechloro-1,O8,8,8a-tetrahydro-7-epi-sclerotiorin, (7S,8S,8aS)-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7,8-dihydroxy-7-methyl-8,8a-dihydro-1H-isochromen-6-one, (7S,8S,8aS)-3-((1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl)-7,8-dihydroxy-7-methyl-8,8a-dihydro-1H-isochromen-6-one, CHEBI:215731 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 596.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (7S,8S,8aS)-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7,8-dihydroxy-7-methyl-8,8a-dihydro-1H-isochromen-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C19H26O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CDNUINONZTWWCE-ODWUICSLSA-N |
| Fcsp3 | 0.5263157894736842 |
| Logs | -2.418 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.039 |
| Compound Name | (8S,8a-R)-7-Deacetyl-5-dechloro-1,O8,8,8a-tetrahydro-7-epi-sclerotiorin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 318.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 318.183 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 318.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.2700606 |
| Inchi | InChI=1S/C19H26O4/c1-5-12(2)8-13(3)6-7-15-9-14-10-17(20)19(4,22)18(21)16(14)11-23-15/h6-10,12,16,18,21-22H,5,11H2,1-4H3/b7-6+,13-8+/t12-,16+,18-,19+/m0/s1 |
| Smiles | CC[C@H](C)/C=C(\C)/C=C/C1=CC2=CC(=O)[C@@]([C@H]([C@@H]2CO1)O)(C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rabdosia Longituba (Plant) Rel Props:Source_db:cmaup_ingredients