(1'R,2'R,6'S,7'R,8'S,9'R)-7'-methoxydispiro[cyclohexane-1,4'-[3,5,10,12]tetraoxatricyclo[7.3.0.02,6]dodecane-11',1''-cyclohexane]-8'-ol

• ChemBase ID: 137845
• Molecular Formular: C19H30O6
• Molecular Mass: 354.4379
• Monoisotopic Mass: 354.20423868
• SMILES: CO[C@@H]1[C@@H]([C@@H]2[C@H]([C@H]3[C@H]1OC1(O3)CCCCC1)OC1(O2)CCCCC1)O
• Canonical SMILES: CO[C@H]1[C@@H]2OC3(O[C@H]2[C@H]2[C@@H]([C@H]1O)OC1(O2)CCCCC1)CCCCC3
• InChI: InChI=1S/C19H30O6/c1-21-13-12(20)14-16(24-18(22-14)8-4-2-5-9-18)17-15(13)23-19(25-17)10-6-3-7-11-19/h12-17,20H,2-11H2,1H3/t12-,13+,14+,15-,16+,17+/m0/s1
• InChIKey: VHMYHAALODQNRK-JXMXSTLTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'R,2'R,6'S,7'R,8'S,9'R)-7'-methoxydispiro[cyclohexane-1,4'-[3,5,10,12]tetraoxatricyclo[7.3.0.0^2,^6]dodecane-11',1''-cyclohexane]-8'-ol
• IUPAC Traditional name: (1'R,2'R,6'S,7'R,8'S,9'R)-7'-methoxydispiro[cyclohexane-1,4'-[3,5,10,12]tetraoxatricyclo[7.3.0.0^2,^6]dodecane-11',1''-cyclohexane]-8'-ol
• Synonyms: 1,2:3,4-Di-O-cyclohexylidene-5-O-methyl-L-chiro-inositol; 1,2:3,4-二-O-亚环己基-5-O-甲基-L-手性-肌醇

Database IDs

• CAS Number: 6848-53-9
• MDL Number: MFCD02683440
• PubChem SID: 162232106; 24877872
• PubChem CID: 11121777

CALCULATED PROPERTIES

• Acid pKa: 13.037261
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.775144
• LogD (pH = 7.4): 2.7751431
• Log P: 2.775144
• Molar Refractivity: 88.413 cm^3
• Polarizability: 36.2373 Å^3
• Polar Surface Area: 66.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121-124 °C(lit.)
• Optical Rotation: [α]20/D -18°, c = 1 in chloroform

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C19H30O6