1-(2-{4-[(3S,4S)-7-methoxy-2,2-dimethyl-3-phenyl-3,4-dihydro-2H-1-benzopyran-4-yl]phenoxy}ethyl)pyrrolidine

• ChemBase ID: 163970
• Molecular Formular: C30H35NO3
• Molecular Mass: 457.6038
• Monoisotopic Mass: 457.26169399
• SMILES: c1(ccc2c(c1)OC([C@@H]([C@H]2c1ccc(cc1)OCCN1CCCC1)c1ccccc1)(C)C)OC
• Canonical SMILES: COc1ccc2c(c1)OC([C@@H]([C@H]2c1ccc(cc1)OCCN1CCCC1)c1ccccc1)(C)C
• InChI: InChI=1S/C30H35NO3/c1-30(2)29(23-9-5-4-6-10-23)28(26-16-15-25(32-3)21-27(26)34-30)22-11-13-24(14-12-22)33-20-19-31-17-7-8-18-31/h4-6,9-16,21,28-29H,7-8,17-20H2,1-3H3/t28-,29+/m0/s1
• InChIKey: XZEUAXYWNKYKPL-URLMMPGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{4-[(3S,4S)-7-methoxy-2,2-dimethyl-3-phenyl-3,4-dihydro-2H-1-benzopyran-4-yl]phenoxy}ethyl)pyrrolidine
• IUPAC Traditional name: ormeloxifene
• Synonyms: Cellulose Sulfate Gel

Database IDs

• CAS Number: 9032-43-3
• PubChem SID: 162258105
• PubChem CID: 154413

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8261492
• LogD (pH = 7.4): 4.420659
• Log P: 6.0258827
• Molar Refractivity: 137.1855 cm^3
• Polarizability: 53.586628 Å^3
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false