(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl][(4S,5R)-2,2-dimethyl-5-[(1Z)-tetradec-1-en-1-yl]-1,3-dioxolan-4-yl]methanol

• ChemBase ID: 167757
• Molecular Formular: C25H46O5
• Molecular Mass: 426.62974
• Monoisotopic Mass: 426.33452457
• SMILES: C1OC(O[C@H]1[C@H]([C@@H]1OC(O[C@@H]1/C=C\CCCCCCCCCCCC)(C)C)O)(C)C
• Canonical SMILES: CCCCCCCCCCCC/C=C\[C@H]1OC(O[C@H]1[C@@H]([C@H]1COC(O1)(C)C)O)(C)C
• InChI: InChI=1S/C25H46O5/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23(30-25(4,5)28-20)22(26)21-19-27-24(2,3)29-21/h17-18,20-23,26H,6-16,19H2,1-5H3/b18-17-/t20-,21-,22-,23-/m1/s1
• InChIKey: DLMNRRXIJRNPTJ-IPDHDOBMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl][(4S,5R)-2,2-dimethyl-5-[(1Z)-tetradec-1-en-1-yl]-1,3-dioxolan-4-yl]methanol
• IUPAC Traditional name: (R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl][(4S,5R)-2,2-dimethyl-5-[(1Z)-tetradec-1-en-1-yl]-1,3-dioxolan-4-yl]methanol
• Synonyms: (αR,4S,5R)-α-[(4R)-2,2-Dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-5-(1E)-1-tetradecenyl-1,3-dioxolane-4-methanol; (2R,3R,4S,5R)1,2:4,5-Di-O-isopropylidene-3-hydroxy-6-nonadecene

Database IDs

• PubChem SID: 162261890
• PubChem CID: 10873613

CALCULATED PROPERTIES

• Acid pKa: 13.038568
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 6.3730726
• LogD (pH = 7.4): 6.3730717
• Log P: 6.3730726
• Molar Refractivity: 121.9725 cm^3
• Polarizability: 48.461945 Å^3
• Polar Surface Area: 57.15 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Colorless Oil