(3aR,4S,5R,7aS)-4,5-dihydroxy-6-methyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-2-one
PubChem CID: 100924817
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| Compound Synonyms | CHEBI:210615, (3aR,4S,5R,7aS)-4,5-dihydroxy-6-methyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-2-one |
|---|---|
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 13.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 272.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3aR,4S,5R,7aS)-4,5-dihydroxy-6-methyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-2-one |
| Prediction Hob | 1.0 |
| Xlogp | -0.7 |
| Molecular Formula | C8H10O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GVLJZCSVFFYGON-VZFHVOOUSA-N |
| Fcsp3 | 0.625 |
| Logs | -0.128 |
| Rotatable Bond Count | 0.0 |
| Logd | -0.231 |
| Compound Name | (3aR,4S,5R,7aS)-4,5-dihydroxy-6-methyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 186.053 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 186.053 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 186.16 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.5343105999999996 |
| Inchi | InChI=1S/C8H10O5/c1-3-2-4-7(6(10)5(3)9)13-8(11)12-4/h2,4-7,9-10H,1H3/t4-,5+,6-,7-/m0/s1 |
| Smiles | CC1=C[C@H]2[C@@H]([C@H]([C@@H]1O)O)OC(=O)O2 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Phonus Arborescens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Prunus Serrulata (Plant) Rel Props:Source_db:cmaup_ingredients