(1R,2R,7R,11S,14S,15S)-14-[(1R)-1-[(2R,3R,4S)-3,4-dihydroxy-5,5-dimethyloxolan-2-yl]ethyl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.02,7.011,15]heptadec-9-en-5-one

• ChemBase ID: 305003
• Molecular Formular: C30H48O4
• Molecular Mass: 472.69972
• Monoisotopic Mass: 472.35526002
• SMILES: C1C(=O)C([C@H]2[C@](C1)([C@@H]1C(=CC2)[C@@]2([C@@](CC1)([C@@H](CC2)[C@@H](C)[C@H]1OC([C@H]([C@H]1O)O)(C)C)C)C)C)(C)C
• Canonical SMILES: C[C@H]([C@@H]1CC[C@]2([C@@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)[C@H]1OC([C@H]([C@H]1O)O)(C)C
• InChI: InChI=1S/C30H48O4/c1-17(24-23(32)25(33)27(4,5)34-24)18-11-15-30(8)20-9-10-21-26(2,3)22(31)13-14-28(21,6)19(20)12-16-29(18,30)7/h9,17-19,21,23-25,32-33H,10-16H2,1-8H3/t17-,18+,19+,21+,23+,24-,25+,28-,29+,30-/m1/s1
• InChIKey: QVEUBDDZMCFHNJ-BZXSMNKYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,7R,11S,14S,15S)-14-[(1R)-1-[(2R,3R,4S)-3,4-dihydroxy-5,5-dimethyloxolan-2-yl]ethyl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-9-en-5-one
• IUPAC Traditional name: (1R,2R,7R,11S,14S,15S)-14-[(1R)-1-[(2R,3R,4S)-3,4-dihydroxy-5,5-dimethyloxolan-2-yl]ethyl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-9-en-5-one
• Synonyms: Odoratone

Database IDs

• CAS Number: 16962-90-6

CALCULATED PROPERTIES

• Acid pKa: 12.75886
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 5.2632694
• LogD (pH = 7.4): 5.2632675
• Log P: 5.2632694
• Molar Refractivity: 135.4725 cm^3
• Polarizability: 54.099846 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder