(1'S,2S,2'S,7'S,10'R,11'S,14'S,15'S)-2',15'-dimethylspiro[1,3-dioxolane-2,5'-tetracyclo[8.7.0.02,7.011,15]heptadecane]-14'-yl benzoate

• ChemBase ID: 209144
• Molecular Formular: C28H38O4
• Molecular Mass: 438.59892
• Monoisotopic Mass: 438.2770097
• SMILES: [C@@]12([C@H]([C@H]3[C@@H]([C@@]4([C@H](CC5(OCCO5)CC4)CC3)C)CC2)CC[C@@H]1OC(=O)c1ccccc1)C
• Canonical SMILES: O=C(c1ccccc1)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CCC1(C2)OCCO1
• InChI: InChI=1S/C28H38O4/c1-26-14-15-28(30-16-17-31-28)18-20(26)8-9-21-22-10-11-24(27(22,2)13-12-23(21)26)32-25(29)19-6-4-3-5-7-19/h3-7,20-24H,8-18H2,1-2H3/t20-,21-,22-,23-,24-,26-,27-/m0/s1
• InChIKey: UMAHQZNUPCXKFC-RNIUOSIHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265054
• PubChem CID: 16402627

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.166698
• LogD (pH = 7.4): 6.166698
• Log P: 6.166698
• Molar Refractivity: 123.6747 cm^3
• Polarizability: 49.319443 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds