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

• ChemBase ID: 185346
• Molecular Formular: C22H28O4
• Molecular Mass: 356.45532
• Monoisotopic Mass: 356.19875938
• SMILES: [C@@]12(C(C3C(c4c(cc(OC(=O)C)cc4)CC3)CC2)CCC21OCCO2)C
• Canonical SMILES: CC(=O)Oc1ccc2c(c1)CCC1C2CC[C@]2(C1CCC12OCCO1)C
• InChI: InChI=1S/C22H28O4/c1-14(23)26-16-4-6-17-15(13-16)3-5-19-18(17)7-9-21(2)20(19)8-10-22(21)24-11-12-25-22/h4,6,13,18-20H,3,5,7-12H2,1-2H3/t18?,19?,20?,21-/m0/s1
• InChIKey: OJRADRUMJUVRPG-FNNAPWSISA-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'-yl acetate
• 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'-yl acetate

Database IDs

• PubChem SID: 164241256
• PubChem CID: 16396262

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.35267
• LogD (pH = 7.4): 4.35267
• Log P: 4.35267
• Molar Refractivity: 98.1673 cm^3
• Polarizability: 38.85173 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds