[(2R,3R,4S,5R,6S)-3-(acetyloxy)-6-{[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl}-4,5-bis(prop-1-en-2-yloxy)oxan-2-yl]methyl acetate

• ChemBase ID: 215632
• Molecular Formular: C25H32O9S
• Molecular Mass: 508.58118
• Monoisotopic Mass: 508.1767036
• SMILES: [C@H]1([C@H]([C@@H](O[C@@H]([C@H]1OC(=O)C)COC(=O)C)SCC(=O)c1ccc(cc1)OC)OC(=C)C)OC(=C)C
• Canonical SMILES: COc1ccc(cc1)C(=O)CS[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1OC(=C)C)OC(=C)C)OC(=O)C
• InChI: InChI=1S/C25H32O9S/c1-14(2)31-23-22(33-17(6)27)21(12-30-16(5)26)34-25(24(23)32-15(3)4)35-13-20(28)18-8-10-19(29-7)11-9-18/h8-11,21-25H,1,3,12-13H2,2,4-7H3/t21-,22-,23+,24-,25+/m1/s1
• InChIKey: KWPXFPAQCORQMB-RXFVIIJJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3R,4S,5R,6S)-3-(acetyloxy)-6-{[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl}-4,5-bis(prop-1-en-2-yloxy)oxan-2-yl]methyl acetate
• IUPAC Traditional name: [(2R,3R,4S,5R,6S)-3-(acetyloxy)-6-{[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl}-4,5-bis(prop-1-en-2-yloxy)oxan-2-yl]methyl acetate

Database IDs

• PubChem SID: 164271542
• PubChem CID: 16406201

CALCULATED PROPERTIES

• Acid pKa: 15.276444
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.507327
• LogD (pH = 7.4): 2.507327
• Log P: 2.507327
• Molar Refractivity: 130.1353 cm^3
• Polarizability: 51.596992 Å^3
• Polar Surface Area: 106.59 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds