(1'S,2R,2'R,10'R,11'S,15'S)-2',15'-dimethylspiro[1,3-dioxolane-2,5'-tetracyclo[8.7.0.02,7.011,15]heptadecan]-7'-en-14'-one

• ChemBase ID: 210165
• Molecular Formular: C21H30O3
• Molecular Mass: 330.4611
• Monoisotopic Mass: 330.21949482
• SMILES: [C@@]12(C(=CC[C@@H]3[C@@H]1CC[C@]1([C@H]3CCC1=O)C)CC1(OCCO1)CC2)C
• Canonical SMILES: O=C1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CCC1(C2)OCCO1
• InChI: InChI=1S/C21H30O3/c1-19-9-10-21(23-11-12-24-21)13-14(19)3-4-15-16-5-6-18(22)20(16,2)8-7-17(15)19/h3,15-17H,4-13H2,1-2H3/t15-,16-,17-,19-,20-/m0/s1
• InChIKey: USGKSIJYOHEDEV-TXTPUJOMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,2R,2'R,10'R,11'S,15'S)-2',15'-dimethylspiro[1,3-dioxolane-2,5'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan]-7'-en-14'-one
• IUPAC Traditional name: (1'S,2R,2'R,10'R,11'S,15'S)-2',15'-dimethylspiro[1,3-dioxolane-2,5'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan]-7'-en-14'-one

Database IDs

• PubChem SID: 164266075
• PubChem CID: 10758834

CALCULATED PROPERTIES

• Acid pKa: 19.957706
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8293462
• LogD (pH = 7.4): 3.8293462
• Log P: 3.8293462
• Molar Refractivity: 93.8804 cm^3
• Polarizability: 36.977493 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