(2R,14R,15S)-14-ethynyl-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-diene-5,14-diol

• ChemBase ID: 186500
• Molecular Formular: C21H28O2
• Molecular Mass: 312.44582
• Monoisotopic Mass: 312.20893014
• SMILES: [C@@]12(C(=CC(C=C2)O)CCC2C1CC[C@]1(C2CC[C@]1(C#C)O)C)C
• Canonical SMILES: C#C[C@]1(O)CCC2[C@]1(C)CCC1C2CCC2=CC(C=C[C@]12C)O
• InChI: InChI=1S/C21H28O2/c1-4-21(23)12-9-18-16-6-5-14-13-15(22)7-10-19(14,2)17(16)8-11-20(18,21)3/h1,7,10,13,15-18,22-23H,5-6,8-9,11-12H2,2-3H3/t15?,16?,17?,18?,19-,20-,21-/m0/s1
• InChIKey: ACNBXXRHGDEKMY-ZYJWKOIDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,14R,15S)-14-ethynyl-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-diene-5,14-diol
• IUPAC Traditional name: (2R,14R,15S)-14-ethynyl-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-diene-5,14-diol

Database IDs

• PubChem SID: 164242410
• PubChem CID: 16396596

CALCULATED PROPERTIES

• Acid pKa: 16.709797
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.8999224
• LogD (pH = 7.4): 2.8999224
• Log P: 2.8999224
• Molar Refractivity: 93.7596 cm^3
• Polarizability: 36.156235 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds