4-[(3aR,5R,6S,6aR)-6-butoxy-2,2-dimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-5-yl]-2,2-dimethyl-1,3-dioxolane

• ChemBase ID: 187452
• Molecular Formular: C16H28O6
• Molecular Mass: 316.38992
• Monoisotopic Mass: 316.18858862
• SMILES: [C@H]12[C@H](O[C@@H]([C@@H]1OCCCC)C1OC(OC1)(C)C)OC(O2)(C)C
• Canonical SMILES: CCCCO[C@@H]1[C@H]2OC(O[C@H]2O[C@@H]1C1COC(O1)(C)C)(C)C
• InChI: InChI=1S/C16H28O6/c1-6-7-8-17-12-11(10-9-18-15(2,3)20-10)19-14-13(12)21-16(4,5)22-14/h10-14H,6-9H2,1-5H3/t10?,11-,12+,13-,14-/m1/s1
• InChIKey: KNYPSITXAJZDKY-ZLMOABSSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3aR,5R,6S,6aR)-6-butoxy-2,2-dimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-5-yl]-2,2-dimethyl-1,3-dioxolane
• IUPAC Traditional name: 4-[(3aR,5R,6S,6aR)-6-butoxy-2,2-dimethyl-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,2-dimethyl-1,3-dioxolane

Database IDs

• PubChem SID: 164243362
• PubChem CID: 16396826

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.4393356
• LogD (pH = 7.4): 2.4393356
• Log P: 2.4393356
• Molar Refractivity: 78.9622 cm^3
• Polarizability: 32.244644 Å^3
• Polar Surface Area: 55.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds