2(3H)-Furanone, dihydro-3-(3,4,5-trimethoxybenzyl)-4-veratryl-, trans-
PubChem CID: 384878
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| Compound Synonyms | 10516-73-1, 2(3H)-Furanone, dihydro-3-(3,4,5-trimethoxybenzyl)-4-veratryl-, trans-, Dihydro-3-(3,4,5-trimethoxybenzyl)-4-veratryl-2(3H)-furanone trans-, Di-o-methylthujaplicatin methyl ether, NSC675474, Thujaplicatin, tri-O-methyl-, CHEMBL1990222, DTXSID20909364, QFFURUDOUPSWTF-DLBZAZTESA-N, NSC-675474, NCI60_026677, Thujaplicatin, tri-O-methyl-, (-)-trans-, (3R,4R)-4-(3,4-Dimethoxybenzyl)-3-(3,4,5-trimethoxybenzyl)dihydrofuran-2(3H)-one, 2(3H)-Furanone, dihydro-3-(3,4,5-trimethoxybenzyl)-4-veratryl-, (-)-trans-, 4-[(3,4-dimethoxyphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one, 2(3H)-Furanone, 4-[(3,4-dimethoxyphenyl)methyl]dihydro-3-[(3,4,5-trimethoxyphenyl)methyl]-, (3R,4R)-, 2(3H)-Furanone, 4-[(3,4-dimethoxyphenyl)methyl]dihydro-3-[(3,4,5-trimethoxyphenyl)methyl]-, (3R-trans)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 72.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC(CC2CCCCC2)C1CC1CCCCC1 |
| Np Classifier Class | Dibenzylbutyrolactone lignans |
| Deep Smiles | COcccccc6OC))))C[C@H]COC=O)[C@@H]5CcccOC))ccc6)OC)))OC |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Furanoid lignans |
| Scaffold Graph Node Level | OC1OCC(CC2CCCCC2)C1CC1CCCCC1 |
| Classyfire Subclass | Tetrahydrofuran lignans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 528.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 3.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H28O7 |
| Scaffold Graph Node Bond Level | O=C1OCC(Cc2ccccc2)C1Cc1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QFFURUDOUPSWTF-DLBZAZTESA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.4347826086956521 |
| Logs | -4.271 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.145 |
| Synonyms | (-)-di-o-methyl thujaplicatin methyl ether, (-)-di-o-methyl-thujaplicatin methyl ether |
| Esol Class | Moderately soluble |
| Functional Groups | COC(C)=O, cOC |
| Compound Name | 2(3H)-Furanone, dihydro-3-(3,4,5-trimethoxybenzyl)-4-veratryl-, trans- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 416.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 416.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 416.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.568514 |
| Inchi | InChI=1S/C23H28O7/c1-25-18-7-6-14(10-19(18)26-2)8-16-13-30-23(24)17(16)9-15-11-20(27-3)22(29-5)21(12-15)28-4/h6-7,10-12,16-17H,8-9,13H2,1-5H3/t16-,17+/m0/s1 |
| Smiles | COC1=C(C=C(C=C1)C[C@H]2COC(=O)[C@@H]2CC3=CC(=C(C(=C3)OC)OC)OC)OC |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Lignans |
- 1. Outgoing r'ship
FOUND_INto/from Piper Cubeba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all