(3R)-1,3,4,6-tetramethyl-2,5-dioxabicyclo[2.2.2]octane-3,6-diol

• ChemBase ID: 186455
• Molecular Formular: C10H18O4
• Molecular Mass: 202.24752
• Monoisotopic Mass: 202.12050906
• SMILES: C1(C2(O[C@](C(O1)(CC2)C)(O)C)C)(O)C
• Canonical SMILES: CC12CCC([C@](O1)(C)O)(OC2(C)O)C
• InChI: InChI=1S/C10H18O4/c1-7-5-6-8(2,10(4,12)13-7)14-9(7,3)11/h11-12H,5-6H2,1-4H3/t7?,8?,9-,10?/m1/s1
• InChIKey: XXGORDDKAZGANR-OWTMBLHMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-1,3,4,6-tetramethyl-2,5-dioxabicyclo[2.2.2]octane-3,6-diol
• IUPAC Traditional name: (3R)-1,3,4,6-tetramethyl-2,5-dioxabicyclo[2.2.2]octane-3,6-diol

Database IDs

• PubChem SID: 164242365
• PubChem CID: 16396588

CALCULATED PROPERTIES

• Acid pKa: 10.860334
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7602096
• LogD (pH = 7.4): 0.7600612
• Log P: 0.76021147
• Molar Refractivity: 50.3482 cm^3
• Polarizability: 20.376858 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds