(1R,2S,3R,6R,7R,9S,10S,11S,12R,13R,14S)-3,7,10-trimethyl-11-(propan-2-yl)-15-oxapentacyclo[7.5.1.02,6.07,13.010,14]pentadecane-6,9,11,12,14-pentol

• ChemBase ID: 304900
• Molecular Formular: C20H32O6
• Molecular Mass: 368.46448
• Monoisotopic Mass: 368.21988874
• SMILES: [C@@]12([C@@H]3[C@@]4([C@@]5([C@H]([C@H]1O[C@]([C@]2([C@@]([C@@H]3O)(O)C(C)C)C)(C4)O)[C@@H](CC5)C)O)C)O
• Canonical SMILES: C[C@@H]1CC[C@]2([C@@H]1[C@H]1O[C@@]3([C@@]4([C@@]1(O)[C@H]([C@@]2(C)C3)[C@H]([C@]4(O)C(C)C)O)C)O)O
• InChI: InChI=1S/C20H32O6/c1-9(2)19(24)13(21)12-15(4)8-18(23)16(19,5)20(12,25)14(26-18)11-10(3)6-7-17(11,15)22/h9-14,21-25H,6-8H2,1-5H3/t10-,11+,12+,13-,14-,15-,16+,17-,18+,19-,20-/m1/s1
• InChIKey: HMPXQDVZEWENGB-FATXEXJGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,3R,6R,7R,9S,10S,11S,12R,13R,14S)-3,7,10-trimethyl-11-(propan-2-yl)-15-oxapentacyclo[7.5.1.0^2,^6.0^7,^1^3.0^1^0,^1^4]pentadecane-6,9,11,12,14-pentol
• IUPAC Traditional name: (1R,2S,3R,6R,7R,9S,10S,11S,12R,13R,14S)-11-isopropyl-3,7,10-trimethyl-15-oxapentacyclo[7.5.1.0^2,^6.0^7,^1^3.0^1^0,^1^4]pentadecane-6,9,11,12,14-pentol
• Synonyms: Itol A

Database IDs

• CAS Number: 1033747-78-2

CALCULATED PROPERTIES

• Acid pKa: 11.439091
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -0.0050189826
• LogD (pH = 7.4): -0.005058133
• Log P: -0.0050184834
• Molar Refractivity: 92.3518 cm^3
• Polarizability: 37.78934 Å^3
• Polar Surface Area: 110.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder