(1'R,2'S,7'R,10'R,11'S,15'R)-5,5,15'-triethylspiro[1,3-dioxane-2,5'-tetracyclo[8.7.0.02,7.011,15]heptadecane]-14'-one

• ChemBase ID: 167347
• Molecular Formular: C26H42O3
• Molecular Mass: 402.60988
• Monoisotopic Mass: 402.3133952
• SMILES: C1C2(C[C@@H]3[C@H](C1)[C@@H]1[C@@H](CC3)[C@H]3[C@@](CC1)(C(=O)CC3)CC)OCC(CO2)(CC)CC
• Canonical SMILES: CCC1(CC)COC2(OC1)CC[C@H]1[C@@H](C2)CC[C@@H]2[C@@H]1CC[C@@]1([C@H]2CCC1=O)CC
• InChI: InChI=1S/C26H42O3/c1-4-24(5-2)16-28-26(29-17-24)14-12-19-18(15-26)7-8-21-20(19)11-13-25(6-3)22(21)9-10-23(25)27/h18-22H,4-17H2,1-3H3/t18-,19+,20-,21-,22+,25-/m1/s1
• InChIKey: RQZALYWXAMCWAH-KBHPWHOCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'R,2'S,7'R,10'R,11'S,15'R)-5,5,15'-triethylspiro[1,3-dioxane-2,5'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane]-14'-one
• IUPAC Traditional name: (1'R,2'S,7'R,10'R,11'S,15'R)-5,5,15'-triethylspiro[1,3-dioxane-2,5'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane]-14'-one
• Synonyms: 3-(5,5-Diethyl-1,3-dioxan-2-yl)-13-ethyl-gon-4-en-17one; 3-(5,5-Diethyl-1,3-dioxan-2-yl)-13-ethyl-gonenone

Database IDs

• PubChem SID: 162261480
• PubChem CID: 71316055

CALCULATED PROPERTIES

• Acid pKa: 19.925032
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.3002195
• LogD (pH = 7.4): 6.3002195
• Log P: 6.3002195
• Molar Refractivity: 115.983 cm^3
• Polarizability: 46.42848 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - D444390

Norgestrel intermediate.