(4aR,6S,7R,8S,8aR)-8-(benzoyloxy)-2,2-dimethyl-6-(prop-2-en-1-yloxy)-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-yl benzoate

• ChemBase ID: 201929
• Molecular Formular: C26H28O8
• Molecular Mass: 468.49572
• Monoisotopic Mass: 468.17841786
• SMILES: [C@H]1([C@H]([C@H](O[C@H]2[C@H]1OC(OC2)(C)C)OCC=C)OC(=O)c1ccccc1)OC(=O)c1ccccc1
• Canonical SMILES: C=CCO[C@H]1O[C@@H]2COC(O[C@H]2[C@@H]([C@H]1OC(=O)c1ccccc1)OC(=O)c1ccccc1)(C)C
• InChI: InChI=1S/C26H28O8/c1-4-15-29-25-22(33-24(28)18-13-9-6-10-14-18)21(32-23(27)17-11-7-5-8-12-17)20-19(31-25)16-30-26(2,3)34-20/h4-14,19-22,25H,1,15-16H2,2-3H3/t19-,20-,21+,22-,25+/m1/s1
• InChIKey: WNYUEOGEMGXQLJ-ILJOYBHNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,6S,7R,8S,8aR)-8-(benzoyloxy)-2,2-dimethyl-6-(prop-2-en-1-yloxy)-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-yl benzoate
• IUPAC Traditional name: (4aR,6S,7R,8S,8aR)-8-(benzoyloxy)-2,2-dimethyl-6-(prop-2-en-1-yloxy)-hexahydropyrano[3,2-d][1,3]dioxin-7-yl benzoate

Database IDs

• PubChem SID: 164257839
• PubChem CID: 16399963

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 5.1348615
• LogD (pH = 7.4): 5.1348615
• Log P: 5.1348615
• Molar Refractivity: 121.6883 cm^3
• Polarizability: 48.29149 Å^3
• Polar Surface Area: 89.52 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds