(2'R,7'R,9'S,16'S)-2',16'-dimethyl-8'-oxaspiro[1,3-dioxolane-2,5'-pentacyclo[9.7.0.02,7.07,9.012,16]octadecane]-15'-one

• ChemBase ID: 183093
• Molecular Formular: C21H30O4
• Molecular Mass: 346.4605
• Monoisotopic Mass: 346.21440944
• SMILES: [C@]123O[C@H]1CC1C([C@]2(CCC2(C3)OCCO2)C)CC[C@]2(C1CCC2=O)C
• Canonical SMILES: O=C1CCC2[C@]1(C)CCC1C2C[C@H]2[C@@]3([C@]1(C)CCC1(C3)OCCO1)O2
• InChI: InChI=1S/C21H30O4/c1-18-6-5-15-13(14(18)3-4-16(18)22)11-17-21(25-17)12-20(23-9-10-24-20)8-7-19(15,21)2/h13-15,17H,3-12H2,1-2H3/t13?,14?,15?,17-,18-,19+,21-/m0/s1
• InChIKey: YXFMREIBQXTTRD-ROTLBERESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2'R,7'R,9'S,16'S)-2',16'-dimethyl-8'-oxaspiro[1,3-dioxolane-2,5'-pentacyclo[9.7.0.0^2,^7.0^7,^9.0^1^2,^1^6]octadecane]-15'-one
• IUPAC Traditional name: (2'R,7'R,9'S,16'S)-2',16'-dimethyl-8'-oxaspiro[1,3-dioxolane-2,5'-pentacyclo[9.7.0.0^2,^7.0^7,^9.0^1^2,^1^6]octadecane]-15'-one

Database IDs

• PubChem SID: 164239003
• PubChem CID: 16395616

CALCULATED PROPERTIES

• Acid pKa: 19.960487
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5286767
• LogD (pH = 7.4): 3.5286767
• Log P: 3.5286767
• Molar Refractivity: 91.8423 cm^3
• Polarizability: 37.200226 Å^3
• Polar Surface Area: 48.06 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds