(1'S,10'R,11'S,15'S)-5'-methoxy-15'-methylspiro[1,3-dioxolane-2,14'-tetracyclo[8.7.0.02,7.011,15]heptadecane]-2'(7'),3',5'-triene

• ChemBase ID: 173700
• Molecular Formular: C21H28O3
• Molecular Mass: 328.44522
• Monoisotopic Mass: 328.20384476
• SMILES: c1cc(cc2c1[C@@H]1[C@@H](CC2)[C@H]2[C@](CC1)(C1(CC2)OCCO1)C)OC
• Canonical SMILES: COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC12OCCO1)C
• InChI: InChI=1S/C21H28O3/c1-20-9-7-17-16-6-4-15(22-2)13-14(16)3-5-18(17)19(20)8-10-21(20)23-11-12-24-21/h4,6,13,17-19H,3,5,7-12H2,1-2H3/t17-,18-,19+,20+/m1/s1
• InChIKey: ZYEPWFOAZRKWFN-ZRNYENFQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,10'R,11'S,15'S)-5'-methoxy-15'-methylspiro[1,3-dioxolane-2,14'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane]-2'(7'),3',5'-triene
• IUPAC Traditional name: (1'S,10'R,11'S,15'S)-5'-methoxy-15'-methylspiro[1,3-dioxolane-2,14'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane]-2'(7'),3',5'-triene
• Synonyms: 3-Methoxy-estra-1,3,5(10)-trien-17-one Cyclic 1,2-Ethanediyl Acetal; Estrone 3-Methyl Ether 17-(Ethylene Ketal); 3-O-Methyl Estrone 17-(Ethanediyl Ketal)

Database IDs

• CAS Number: 28336-29-0
• PubChem SID: 164229610
• PubChem CID: 10892807

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.587738
• LogD (pH = 7.4): 4.587738
• Log P: 4.587738
• Molar Refractivity: 93.4981 cm^3
• Polarizability: 36.93896 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - M304720

Protected Estrone.