(14R,15S)-14-ethynyl-5-methoxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-14-ol

• ChemBase ID: 184381
• Molecular Formular: C21H26O2
• Molecular Mass: 310.42994
• Monoisotopic Mass: 310.19328007
• SMILES: [C@@]12(C(C3C(c4c(CC3)cc(cc4)OC)CC2)CC[C@]1(C#C)O)C
• Canonical SMILES: C#C[C@]1(O)CCC2[C@]1(C)CCC1C2CCc2c1ccc(c2)OC
• InChI: InChI=1S/C21H26O2/c1-4-21(22)12-10-19-18-7-5-14-13-15(23-3)6-8-16(14)17(18)9-11-20(19,21)2/h1,6,8,13,17-19,22H,5,7,9-12H2,2-3H3/t17?,18?,19?,20-,21-/m0/s1
• InChIKey: IMSSROKUHAOUJS-VYJKVFMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (14R,15S)-14-ethynyl-5-methoxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5-trien-14-ol
• IUPAC Traditional name: (14R,15S)-14-ethynyl-5-methoxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5-trien-14-ol

Database IDs

• PubChem SID: 164240291
• PubChem CID: 12598376

CALCULATED PROPERTIES

• Acid pKa: 17.59492
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.043247
• LogD (pH = 7.4): 4.043247
• Log P: 4.043247
• Molar Refractivity: 91.8568 cm^3
• Polarizability: 35.813522 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds