(1'S,10'R,11'S,15'S)-5'-(benzyloxy)-15'-methylspiro[1,3-dioxolane-2,14'-tetracyclo[8.7.0.02,7.011,15]heptadecane]-2',4',6'-triene

• ChemBase ID: 161536
• Molecular Formular: C27H32O3
• Molecular Mass: 404.54118
• Monoisotopic Mass: 404.23514488
• SMILES: c1c(cc2c(c1)[C@@H]1[C@@H](CC2)[C@H]2[C@](CC1)(C1(CC2)OCCO1)C)OCc1ccccc1
• Canonical SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CCC12OCCO1)CCc1c3ccc(c1)OCc1ccccc1
• InChI: InChI=1S/C27H32O3/c1-26-13-11-23-22-10-8-21(28-18-19-5-3-2-4-6-19)17-20(22)7-9-24(23)25(26)12-14-27(26)29-15-16-30-27/h2-6,8,10,17,23-25H,7,9,11-16,18H2,1H3/t23-,24-,25+,26+/m1/s1
• InChIKey: OAPZVJZTHJRGNF-XPGKHFPBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,10'R,11'S,15'S)-5'-(benzyloxy)-15'-methylspiro[1,3-dioxolane-2,14'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane]-2',4',6'-triene
• IUPAC Traditional name: (1'S,10'R,11'S,15'S)-5'-(benzyloxy)-15'-methylspiro[1,3-dioxolane-2,14'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane]-2',4',6'-triene
• Synonyms: 3-(Phenylmethoxy)-estra-1,3,5(10)-trien-17-one Cyclic 1,2-Ethanediyl Acetal; 3-(Benzyloxy)-estra-1,3,5(10)-trien-17-one Cyclic 1,2-Ethanediyl Acetal; 3-O-Benzyl Estrone Monoethylene Ketal

Database IDs

• CAS Number: 162784-26-1
• PubChem SID: 162255671
• PubChem CID: 15293261

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.312211
• LogD (pH = 7.4): 6.312211
• Log P: 6.312211
• Molar Refractivity: 118.1107 cm^3
• Polarizability: 46.541245 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - B276510

Estetrol intermediate.