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

• ChemBase ID: 187102
• Molecular Formular: C17H30O6
• Molecular Mass: 330.4165
• Monoisotopic Mass: 330.20423868
• SMILES: [C@H]12[C@H](O[C@@H]([C@@H]1OCCC(C)C)C1OC(OC1)(C)C)OC(O2)(C)C
• Canonical SMILES: CC(CCO[C@@H]1[C@H]2OC(O[C@H]2O[C@@H]1C1COC(O1)(C)C)(C)C)C
• InChI: InChI=1S/C17H30O6/c1-10(2)7-8-18-13-12(11-9-19-16(3,4)21-11)20-15-14(13)22-17(5,6)23-15/h10-15H,7-9H2,1-6H3/t11?,12-,13+,14-,15-/m1/s1
• InChIKey: BVSQQOVHMQOBRI-ARQSVGKCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243012
• PubChem CID: 16396736

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.7263546
• LogD (pH = 7.4): 2.7263546
• Log P: 2.7263546
• Molar Refractivity: 83.5108 cm^3
• Polarizability: 34.07442 Å^3
• Polar Surface Area: 55.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds