(3S,3aR,6R,6aS)-6-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-3-methoxyphenyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-ol
PubChem CID: 102501953
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| Topological Polar Surface Area | 86.6 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 544.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3S,3aR,6R,6aS)-6-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-3-methoxyphenyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-ol |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C20H20O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WFZIOQOKIOIJHN-KJYZGMDISA-N |
| Fcsp3 | 0.4 |
| Logs | -4.614 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.767 |
| Compound Name | (3S,3aR,6R,6aS)-6-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-3-methoxyphenyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 372.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 372.121 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 372.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1742014888888894 |
| Inchi | InChI=1S/C20H20O7/c1-23-16-7-12(2-4-14(16)21)19-20(22)9-25-18(13(20)8-24-19)11-3-5-15-17(6-11)27-10-26-15/h2-7,13,18-19,21-22H,8-10H2,1H3/t13-,18-,19-,20-/m0/s1 |
| Smiles | COC1=C(C=CC(=C1)[C@H]2[C@@]3(CO[C@H]([C@@H]3CO2)C4=CC5=C(C=C4)OCO5)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tabebuia Avellanedae (Plant) Rel Props:Source_db:cmaup_ingredients