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3-Hydroxy-3,4-bis((4-hydroxy-3-methoxyphenyl)methyl)oxolan-2-one

PubChem CID: 321311

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Compound Synonyms 3-hydroxy-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one, DTXSID10955991, (3S,4R)-3-hydroxy-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one, Dibenzylbutyrolactone, 34444-37-6, 3-Hydroxy-3,4-bis((4-hydroxy-3-methoxyphenyl)methyl)oxolan-2-one, WIKSTROEMIA FOETIDA B641599K027, B641599K027, CHEMBL3098864, CHEBI:192563, DTXCID001383970, NSC271296, NSC-271296, 2(3H)-Furanone,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]-
Topological Polar Surface Area 105.0
Hydrogen Bond Donor Count 3.0
Heavy Atom Count 27.0
Isotope Atom Count 0.0
Molecular Complexity 513.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 2.0
Iupac Name (3S,4R)-3-hydroxy-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
Prediction Hob 1.0
Xlogp 2.5
Molecular Formula C20H22O7
Prediction Swissadme 1.0
Inchi Key ZITBJWXLODLDRH-VLIAUNLRSA-N
Fcsp3 0.35
Logs -3.821
Rotatable Bond Count 6.0
Logd 2.429
Compound Name 3-Hydroxy-3,4-bis((4-hydroxy-3-methoxyphenyl)methyl)oxolan-2-one
Prediction Hob Swissadme 1.0
Exact Mass 374.137
Formal Charge 0.0
Monoisotopic Mass 374.137
Hydrogen Bond Acceptor Count 7.0
Molecular Weight 374.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 2.0
Total Bond Stereocenter Count 0.0
Esol -3.6691006888888893
Inchi InChI=1S/C20H22O7/c1-25-17-8-12(3-5-15(17)21)7-14-11-27-19(23)20(14,24)10-13-4-6-16(22)18(9-13)26-2/h3-6,8-9,14,21-22,24H,7,10-11H2,1-2H3/t14-,20+/m1/s1
Smiles COC1=C(C=CC(=C1)C[C@@H]2COC(=O)[C@@]2(CC3=CC(=C(C=C3)O)OC)O)O
Nring 3.0
Defined Bond Stereocenter Count 0.0