(15'S)-15'-methylspiro[1,3-dioxolane-2,5'-tetracyclo[8.7.0.02,7.011,15]heptadecane]-1'(17'),2'(7')-dien-14'-one

• ChemBase ID: 184101
• Molecular Formular: C20H26O3
• Molecular Mass: 314.41864
• Monoisotopic Mass: 314.18819469
• SMILES: C12=CC[C@]3(C(C2CCC2=C1CCC1(C2)OCCO1)CCC3=O)C
• Canonical SMILES: O=C1CCC2[C@]1(C)CC=C1C2CCC2=C1CCC1(C2)OCCO1
• InChI: InChI=1S/C20H26O3/c1-19-8-6-15-14-7-9-20(22-10-11-23-20)12-13(14)2-3-16(15)17(19)4-5-18(19)21/h6,16-17H,2-5,7-12H2,1H3/t16?,17?,19-/m0/s1
• InChIKey: XUOQKQRMICQUQC-TVPLGVNVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (15'S)-15'-methylspiro[1,3-dioxolane-2,5'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane]-1'(17'),2'(7')-dien-14'-one
• IUPAC Traditional name: (15'S)-15'-methylspiro[1,3-dioxolane-2,5'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane]-1'(17'),2'(7')-dien-14'-one

Database IDs

• PubChem SID: 164240011
• PubChem CID: 16395885

CALCULATED PROPERTIES

• Acid pKa: 19.859175
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0800617
• LogD (pH = 7.4): 3.0800617
• Log P: 3.0800617
• Molar Refractivity: 89.9887 cm^3
• Polarizability: 34.894592 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds