(2R,7S,10R,14S,15S)-14-hydroxy-2,14,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadec-3-en-5-one

• ChemBase ID: 206226
• Molecular Formular: C20H30O2
• Molecular Mass: 302.451
• Monoisotopic Mass: 302.2245802
• SMILES: [C@@]12(C3[C@H](C4[C@@]([C@](CC4)(O)C)(CC3)C)CC[C@H]2CC(=O)C=C1)C
• Canonical SMILES: O=C1C=C[C@]2([C@H](C1)CC[C@@H]1C2CC[C@]2(C1CC[C@]2(C)O)C)C
• InChI: InChI=1S/C20H30O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h6,9,13,15-17,22H,4-5,7-8,10-12H2,1-3H3/t13-,15+,16?,17?,18-,19-,20-/m0/s1
• InChIKey: JRNSSSJKIGAFCT-XBFZALEUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,7S,10R,14S,15S)-14-hydroxy-2,14,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-3-en-5-one
• IUPAC Traditional name: (2R,7S,10R,14S,15S)-14-hydroxy-2,14,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-3-en-5-one

Database IDs

• PubChem SID: 164262136
• PubChem CID: 16401558

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6896577
• LogD (pH = 7.4): 3.6896577
• Log P: 3.6896577
• Molar Refractivity: 89.3346 cm^3
• Polarizability: 35.103523 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds