(8S,8a-R)-7-Deacetyl-1,O8,8,8a-tetrahydro-7-epi-sclerotiorin
PubChem CID: 10831872
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| Compound Synonyms | (8S,8a-R)-7-Deacetyl-1,O8,8,8a-tetrahydro-7-epi-sclerotiorin, (7S,8S,8aS)-5-chloro-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)-5-chloro-3-((1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl)-7,8-dihydroxy-7-methyl-8,8a-dihydro-1H-isochromen-6-one, CHEBI:226499 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 644.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (7S,8S,8aS)-5-chloro-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 | 3.6 |
| Molecular Formula | C19H25ClO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GJRRBURMULHWIH-XXAKLLPISA-N |
| Fcsp3 | 0.5263157894736842 |
| Logs | -3.392 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.753 |
| Compound Name | (8S,8a-R)-7-Deacetyl-1,O8,8,8a-tetrahydro-7-epi-sclerotiorin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 352.144 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 352.144 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 352.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.012819599999999 |
| Inchi | InChI=1S/C19H25ClO4/c1-5-11(2)8-12(3)6-7-13-9-14-15(10-24-13)17(21)19(4,23)18(22)16(14)20/h6-9,11,15,17,21,23H,5,10H2,1-4H3/b7-6+,12-8+/t11-,15+,17-,19-/m0/s1 |
| Smiles | CC[C@H](C)/C=C(\C)/C=C/C1=CC2=C(C(=O)[C@@]([C@H]([C@@H]2CO1)O)(C)O)Cl |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rabdosia Longituba (Plant) Rel Props:Source_db:cmaup_ingredients