(3S,8S,9S)-8-(1-ethoxyethoxy)-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol

• ChemBase ID: 168340
• Molecular Formular: C16H28O7
• Molecular Mass: 332.38932
• Monoisotopic Mass: 332.18350324
• SMILES: C12[C@@H](OC(O2)(C)C)[C@H](OC(OCC)C)C2[C@H](C1O)OC(O2)(C)C
• Canonical SMILES: CCOC(O[C@@H]1C2OC(O[C@H]2C(C2[C@H]1OC(O2)(C)C)O)(C)C)C
• InChI: InChI=1S/C16H28O7/c1-7-18-8(2)19-12-13-10(20-15(3,4)22-13)9(17)11-14(12)23-16(5,6)21-11/h8-14,17H,7H2,1-6H3/t8?,9?,10-,11?,12-,13?,14+/m0/s1
• InChIKey: VPKJZKUJGTXJPV-VPYZLRGDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,8S,9S)-8-(1-ethoxyethoxy)-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.0^3,^7]dodecan-2-ol
• IUPAC Traditional name: (3S,8S,9S)-8-(1-ethoxyethoxy)-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.0^3,^7]dodecan-2-ol
• Synonyms: 6-O-(D,L-1-Ethoxyethyl)-1,2:4,5-bis-O-(1-methylethylidene) D,L-myo-Inositol

Database IDs

• CAS Number: 197848-74-1
• PubChem SID: 162262472
• PubChem CID: 45039165

CALCULATED PROPERTIES

• Acid pKa: 13.03022
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.91543233
• LogD (pH = 7.4): 0.9154313
• Log P: 0.91543233
• Molar Refractivity: 80.3841 cm^3
• Polarizability: 32.914936 Å^3
• Polar Surface Area: 75.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichlormethane; Ethyl Acetate; Methanol
• Apperance: White Cyrstalline Solid
• Melting Point: 129-133°C