(14R,15S)-14-(ethynyloxy)-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-triene-5,14-diol

• ChemBase ID: 182696
• Molecular Formular: C20H24O3
• Molecular Mass: 312.40276
• Monoisotopic Mass: 312.17254463
• SMILES: [C@@]12(C(C3C(c4c(CC3)cc(cc4)O)CC2)CC[C@]1(OC#C)O)C
• Canonical SMILES: C#CO[C@]1(O)CCC2[C@]1(C)CCC1C2CCc2c1ccc(c2)O
• InChI: InChI=1S/C20H24O3/c1-3-23-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16?,17?,18?,19-,20+/m0/s1
• InChIKey: PBNYSFWSJABVTO-FLFGOLRNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (14R,15S)-14-(ethynyloxy)-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5-triene-5,14-diol
• IUPAC Traditional name: (14R,15S)-14-(ethynyloxy)-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5-triene-5,14-diol

Database IDs

• PubChem SID: 164238606
• PubChem CID: 16395514

CALCULATED PROPERTIES

• Acid pKa: 10.27993
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.4794927
• LogD (pH = 7.4): 4.478929
• Log P: 4.4795
• Molar Refractivity: 87.5199 cm^3
• Polarizability: 34.584053 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds