(15'S)-15'-methylspiro[1,3-dioxolane-2,14'-tetracyclo[8.7.0.02,7.011,15]heptadecane]-2'(7'),3',5'-trien-5'-ol

• ChemBase ID: 183022
• Molecular Formular: C20H26O3
• Molecular Mass: 314.41864
• Monoisotopic Mass: 314.18819469
• SMILES: [C@@]12(C(C3C(c4c(CC3)cc(cc4)O)CC2)CCC21OCCO2)C
• Canonical SMILES: Oc1ccc2c(c1)CCC1C2CC[C@]2(C1CCC12OCCO1)C
• InChI: InChI=1S/C20H26O3/c1-19-8-6-16-15-5-3-14(21)12-13(15)2-4-17(16)18(19)7-9-20(19)22-10-11-23-20/h3,5,12,16-18,21H,2,4,6-11H2,1H3/t16?,17?,18?,19-/m0/s1
• InChIKey: TWYONAIDRKGWBX-LFVBFMBRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (15'S)-15'-methylspiro[1,3-dioxolane-2,14'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane]-2'(7'),3',5'-trien-5'-ol
• IUPAC Traditional name: (15'S)-15'-methylspiro[1,3-dioxolane-2,14'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane]-2'(7'),3',5'-trien-5'-ol

Database IDs

• PubChem SID: 164238932
• PubChem CID: 16395597

CALCULATED PROPERTIES

• Acid pKa: 10.327045
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.4418373
• LogD (pH = 7.4): 4.4413333
• Log P: 4.441844
• Molar Refractivity: 89.0158 cm^3
• Polarizability: 35.02533 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds