(2'S,7'S,13'R,15'S)-13'-bromo-2',15'-dimethylspiro[1,3-dioxolane-2,14'-tetracyclo[8.7.0.02,7.011,15]heptadecan]-4'-ene

• ChemBase ID: 195098
• Molecular Formular: C21H31BrO2
• Molecular Mass: 395.37364
• Monoisotopic Mass: 394.15074223
• SMILES: [C@]12(C3([C@@H](CC1C1C([C@@]4([C@@H](CC1)CC=CC4)C)CC2)Br)OCCO3)C
• Canonical SMILES: Br[C@@H]1CC2[C@](C31OCCO3)(C)CCC1C2CC[C@@H]2[C@]1(C)CC=CC2
• InChI: InChI=1S/C21H31BrO2/c1-19-9-4-3-5-14(19)6-7-15-16(19)8-10-20(2)17(15)13-18(22)21(20)23-11-12-24-21/h3-4,14-18H,5-13H2,1-2H3/t14-,15?,16?,17?,18-,19+,20+/m1/s1
• InChIKey: QAHFVTOKOXJWRU-UBYPMQGISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2'S,7'S,13'R,15'S)-13'-bromo-2',15'-dimethylspiro[1,3-dioxolane-2,14'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan]-4'-ene
• IUPAC Traditional name: (2'S,7'S,13'R,15'S)-13'-bromo-2',15'-dimethylspiro[1,3-dioxolane-2,14'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan]-4'-ene

Database IDs

• PubChem SID: 164251008
• PubChem CID: 16398493

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.618781
• LogD (pH = 7.4): 5.618781
• Log P: 5.618781
• Molar Refractivity: 100.475 cm^3
• Polarizability: 39.52726 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds