(-)-Haplomyrfolol
PubChem CID: 44568537
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| Compound Synonyms | (-)-haplomyrfolol, CHEMBL481127 |
|---|---|
| Topological Polar Surface Area | 77.4 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 460.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2R,3R,4R)-3-(1,3-benzodioxol-5-ylmethyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-ol |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Molecular Formula | C20H22O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JVSMRGQVKRWGGM-BXTJHSDWSA-N |
| Fcsp3 | 0.4 |
| Logs | -4.395 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.05 |
| Compound Name | (-)-Haplomyrfolol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 358.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 358.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 358.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.083256461538462 |
| Inchi | InChI=1S/C20H22O6/c1-23-18-8-12(2-4-16(18)21)6-14-10-24-20(22)15(14)7-13-3-5-17-19(9-13)26-11-25-17/h2-5,8-9,14-15,20-22H,6-7,10-11H2,1H3/t14-,15+,20+/m0/s1 |
| Smiles | COC1=C(C=CC(=C1)C[C@H]2CO[C@H]([C@@H]2CC3=CC4=C(C=C3)OCO4)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aristolochia Constricta (Plant) Rel Props:Source_db:cmaup_ingredients