methyl (3Z)-4-[(3aS,4R,6S,6aS)-6-(benzyloxy)-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]but-3-enoate

• ChemBase ID: 173376
• Molecular Formular: C19H24O6
• Molecular Mass: 348.39026
• Monoisotopic Mass: 348.15728849
• SMILES: [C@H]12[C@H](O[C@@H]([C@H]1OC(O2)(C)C)OCc1ccccc1)/C=C\CC(=O)OC
• Canonical SMILES: COC(=O)C/C=C\[C@H]1O[C@@H]([C@@H]2[C@H]1OC(O2)(C)C)OCc1ccccc1
• InChI: InChI=1S/C19H24O6/c1-19(2)24-16-14(10-7-11-15(20)21-3)23-18(17(16)25-19)22-12-13-8-5-4-6-9-13/h4-10,14,16-18H,11-12H2,1-3H3/b10-7-/t14-,16+,17+,18+/m1/s1
• InChIKey: OXRHJJDMXZNCAH-PFRYWZHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (3Z)-4-[(3aS,4R,6S,6aS)-6-(benzyloxy)-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]but-3-enoate
• IUPAC Traditional name: methyl (3Z)-4-[(3aS,4R,6S,6aS)-6-(benzyloxy)-2,2-dimethyl-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]but-3-enoate
• Synonyms: Methyl Benzyl 2,3-O-Isopropylidene-α-D-manno-hept-5-enofuranoside

Database IDs

• PubChem SID: 164229286
• PubChem CID: 71750222

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.8460279
• LogD (pH = 7.4): 2.8460279
• Log P: 2.8460279
• Molar Refractivity: 91.1111 cm^3
• Polarizability: 36.133446 Å^3
• Polar Surface Area: 63.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: White Colourless Oil