(3S,4S)-3,4-bis[(3-methoxyphenyl)methyl]oxolan-2-one

• ChemBase ID: 162355
• Molecular Formular: C20H22O4
• Molecular Mass: 326.38628
• Monoisotopic Mass: 326.15180918
• SMILES: c1c(cc(cc1)C[C@H]1[C@@H](C(=O)OC1)Cc1cccc(c1)OC)OC
• Canonical SMILES: COc1cccc(c1)C[C@@H]1C(=O)OC[C@H]1Cc1cccc(c1)OC
• InChI: InChI=1S/C20H22O4/c1-22-17-7-3-5-14(10-17)9-16-13-24-20(21)19(16)12-15-6-4-8-18(11-15)23-2/h3-8,10-11,16,19H,9,12-13H2,1-2H3/t16-,19+/m1/s1
• InChIKey: RLYSAJZJSSKQCM-APWZRJJASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-3,4-bis[(3-methoxyphenyl)methyl]oxolan-2-one
• IUPAC Traditional name: (3S,4S)-3,4-bis[(3-methoxyphenyl)methyl]oxolan-2-one
• Synonyms: (3R,4R)-rel-Dihydro-3,4-bis[(3-methoxyphenyl)methyl]-2(3H)-furanone; trans-Dihydro-3,4-bis[(3-methoxyphenyl)methyl]-2(3H)-furanone; 3,4-Bismethoxy rac Enterolactone

Database IDs

• CAS Number: 78473-70-8
• PubChem SID: 162256490
• PubChem CID: 11186432

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8989131
• LogD (pH = 7.4): 3.8989131
• Log P: 3.8989131
• Molar Refractivity: 91.6726 cm^3
• Polarizability: 36.039032 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methnaol

DETAILS

Toronto Research Chemicals - B487420

rac Enterolactone (E558950) derivative.