3-(1,3-Benzodioxol-5-ylmethyl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one
PubChem CID: 495973
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| Compound Synonyms | 58311-20-9, 3-(1,3-benzodioxol-5-ylmethyl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one, (3R,4R)-3-[(1,3-Benzodioxole-5-yl)methyl]-4-(3,4-dimethoxybenzyl)-4,5-dihydrofuran-2(3H)-one, NSC675472, 3-(1,3-Benzodioxol-5-ylmethyl)-4-(3,4-dimethoxybenzyl)dihydro-2(3H)-furanone, Compound NP-010568, AKOS040739191, DA-48670, 3-(3,4-dimethoxybenzyl)-2-(3,4-methylenedioxybenzyl)butyrolactone, 3-(1,3-benzodioxol-5-ylmethyl)-4-[(3,4-dimethoxyphenyl)methyl]tetrahydrofuran-2-one, 3-(2H-1,3-BENZODIOXOL-5-YLMETHYL)-4-[(3,4-DIMETHOXYPHENYL)METHYL]OXOLAN-2-ONE |
|---|---|
| Topological Polar Surface Area | 63.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 511.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-(1,3-benzodioxol-5-ylmethyl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.8 |
| Molecular Formula | C21H22O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LEVKKQBBEVGIKN-UHFFFAOYSA-N |
| Fcsp3 | 0.3809523809523809 |
| Logs | -5.214 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.508 |
| Compound Name | 3-(1,3-Benzodioxol-5-ylmethyl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 370.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 370.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 370.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.450775088888889 |
| Inchi | InChI=1S/C21H22O6/c1-23-17-5-3-13(9-19(17)24-2)7-15-11-25-21(22)16(15)8-14-4-6-18-20(10-14)27-12-26-18/h3-6,9-10,15-16H,7-8,11-12H2,1-2H3 |
| Smiles | COC1=C(C=C(C=C1)CC2COC(=O)C2CC3=CC4=C(C=C3)OCO4)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Haplophyllum Acutifolium (Plant) Rel Props:Source_db:cmaup_ingredients