[(E)-3-[(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-3-(3-methylbutanoyloxymethyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enyl] 3-methylbutanoate
PubChem CID: 162889113
Connections displayed (default: 10).
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| Topological Polar Surface Area | 101.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 780.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(E)-3-[(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-3-(3-methylbutanoyloxymethyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enyl] 3-methylbutanoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.6 |
| Molecular Formula | C30H38O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HZUKVQHPHZPOEM-JZFGBUPPSA-N |
| Fcsp3 | 0.4666666666666667 |
| Logs | -5.219 |
| Rotatable Bond Count | 14.0 |
| Logd | 4.61 |
| Compound Name | [(E)-3-[(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-3-(3-methylbutanoyloxymethyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enyl] 3-methylbutanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 526.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 526.257 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 526.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.936465410526317 |
| Inchi | InChI=1S/C30H38O8/c1-18(2)12-27(32)36-11-7-8-20-14-22-23(17-37-28(33)13-19(3)4)29(38-30(22)26(15-20)35-6)21-9-10-24(31)25(16-21)34-5/h7-10,14-16,18-19,23,29,31H,11-13,17H2,1-6H3/b8-7+/t23-,29-/m0/s1 |
| Smiles | CC(C)CC(=O)OC/C=C/C1=CC2=C(C(=C1)OC)O[C@H]([C@H]2COC(=O)CC(C)C)C3=CC(=C(C=C3)O)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Fritillaria Verticillata (Plant) Rel Props:Source_db:cmaup_ingredients