(1R,2R,3S,6S,7R,9R,10R,11S,13R,14R)-3,7,10-trimethyl-11-(propan-2-yl)-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecane-2,6,9,11,13,14-hexol

• ChemBase ID: 304234
• Molecular Formular: C20H32O7
• Molecular Mass: 384.46388
• Monoisotopic Mass: 384.21480336
• SMILES: [C@@]123[C@](CC[C@@H]([C@H]1O)C)([C@]1([C@]4([C@@]2([C@]([C@](C4)(C(C)C)O)(C)[C@@](C1)(O3)O)O)O)C)O
• Canonical SMILES: C[C@H]1CC[C@]2([C@@]3([C@@H]1O)O[C@]1([C@]4([C@@]3(O)[C@@]([C@@]2(C)C1)(O)C[C@]4(O)C(C)C)C)O)O
• InChI: InChI=1S/C20H32O7/c1-10(2)15(22)9-17(24)13(4)8-18(25)14(15,5)20(17,26)19(27-18)12(21)11(3)6-7-16(13,19)23/h10-12,21-26H,6-9H2,1-5H3/t11-,12+,13-,14-,15-,16-,17+,18+,19+,20+/m0/s1
• InChIKey: TVHZPQAYPSOHQT-MPMAUZMVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 62394-04-1

CALCULATED PROPERTIES

• Acid pKa: 11.3182335
• H Acceptors: 7
• H Donor: 6
• LogD (pH = 5.5): -0.70303893
• LogD (pH = 7.4): -0.70309067
• Log P: -0.7030383
• Molar Refractivity: 93.5075 cm^3
• Polarizability: 38.45576 Å^3
• Polar Surface Area: 130.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 98.0