(4R,5S,6S)-4-methoxy-4,6-dimethyloxane-2,5-diol

• ChemBase ID: 126624
• Molecular Formular: C8H16O4
• Molecular Mass: 176.21024
• Monoisotopic Mass: 176.10485899
• SMILES: C[C@H]1[C@@H]([C@](CC(O1)O)(C)OC)O
• Canonical SMILES: CO[C@]1(C)CC(O)O[C@H]([C@@H]1O)C
• InChI: InChI=1S/C8H16O4/c1-5-7(10)8(2,11-3)4-6(9)12-5/h5-7,9-10H,4H2,1-3H3/t5-,6?,7-,8+/m0/s1
• InChIKey: YHVUVJYEERGYNU-SBEGJHHSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R,5S,6S)-4-methoxy-4,6-dimethyloxane-2,5-diol
• IUPAC Traditional name: cladinose
• Synonyms: Cladinose

Database IDs

• CAS Number: 470-12-2
• PubChem SID: 162220954
• PubChem CID: 443504
• Chemspider ID: 391713
• Wikipedia Title: Cladinose

CALCULATED PROPERTIES

• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 12.28822
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.06128809
• LogD (pH = 7.4): -0.061293628
• Log P: -0.061288018
• Molar Refractivity: 42.2584 cm^3
• Polarizability: 17.435331 Å^3

PROPERTIES

Physical Property

• Density: 1.156 g/mL