methyl 7-[(1R,2R,3R,5S)-3-[(2-bromophenyl)methoxy]-5-[tert-butyl(dimethyl)silyl]oxy-2-[4-(2-fluorophenoxy)-3-methyl-3-(methylamino)but-1-enyl]cyclopentyl]hept-5-enoate

C38H55BrFNO5Si — CID 91208214

IUPACmethyl 7-[(1R,2R,3R,5S)-3-[(2-bromophenyl)methoxy]-5-[tert-butyl(dimethyl)silyl]oxy-2-[4-(2-fluorophenoxy)-3-methyl-3-(methylamino)but-1-enyl]cyclopentyl]hept-5-enoate
SMILESCNC(C)(C=C[C@@H]1[C@@H](CC=CCCCC(=O)OC)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1OCc1ccccc1Br)COc1ccccc1F
InChIInChI=1S/C38H55BrFNO5Si/c1-37(2,3)47(7,8)46-35-25-34(44-26-28-17-13-14-19-31(28)39)30(29(35)18-11-9-10-12-22-36(42)43-6)23-24-38(4,41-5)27-45-33-21-16-15-20-32(33)40/h9,11,13-17,19-21,23-24,29-30,34-35,41H,10,12,18,22,25-27H2,1-8H3/t29-,30-,34-,35+,38?/m1/s1
InChIKeyATGSATMWRDWMGP-YDWLHFSISA-N
MW732.85 g/mol
LogP9.40
Rot. Bonds17

About methyl 7-[(1R,2R,3R,5S)-3-[(2-bromophenyl)methoxy]-5-[tert-butyl(dimethyl)silyl]oxy-2-[4-(2-fluorophenoxy)-3-methyl-3-(methylamino)but-1-enyl]cyclopentyl]hept-5-enoate

methyl 7-[(1R,2R,3R,5S)-3-[(2-bromophenyl)methoxy]-5-[tert-butyl(dimethyl)silyl]oxy-2-[4-(2-fluorophenoxy)-3-methyl-3-(methylamino)but-1-enyl]cyclopentyl]hept-5-enoate (PubChem CID 91208214) has the molecular formula C38H55BrFNO5Si and a molecular weight of 732.85 g/mol. Its IUPAC name is methyl 7-[(1R,2R,3R,5S)-3-[(2-bromophenyl)methoxy]-5-[tert-butyl(dimethyl)silyl]oxy-2-[4-(2-fluorophenoxy)-3-methyl-3-(methylamino)but-1-enyl]cyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2R,3R,5S)-3-[(2-bromophenyl)methoxy]-5-[tert-butyl(dimethyl)silyl]oxy-2-[4-(2-fluorophenoxy)-3-methyl-3-(methylamino)but-1-enyl]cyclopentyl]hept-5-enoate
PubChem CID91208214
Molecular FormulaC38H55BrFNO5Si
Molecular Weight732.85 g/mol
Exact Mass731.30
IUPAC Namemethyl 7-[(1R,2R,3R,5S)-3-[(2-bromophenyl)methoxy]-5-[tert-butyl(dimethyl)silyl]oxy-2-[4-(2-fluorophenoxy)-3-methyl-3-(methylamino)but-1-enyl]cyclopentyl]hept-5-enoate
SMILESCNC(C)(C=C[C@@H]1[C@@H](CC=CCCCC(=O)OC)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1OCc1ccccc1Br)COc1ccccc1F
InChIInChI=1S/C38H55BrFNO5Si/c1-37(2,3)47(7,8)46-35-25-34(44-26-28-17-13-14-19-31(28)39)30(29(35)18-11-9-10-12-22-36(42)43-6)23-24-38(4,41-5)27-45-33-21-16-15-20-32(33)40/h9,11,13-17,19-21,23-24,29-30,34-35,41H,10,12,18,22,25-27H2,1-8H3/t29-,30-,34-,35+,38?/m1/s1
InChIKeyATGSATMWRDWMGP-YDWLHFSISA-N
XLogP9.40
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.85
LogP ≤ 59.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 7-[(1R,2R,3R,5S)-3-[(2-bromophenyl)methoxy]-5-[tert-butyl(dimethyl)silyl]oxy-2-[4-(2-fluorophenoxy)-3-methyl-3-(methylamino)but-1-enyl]cyclopentyl]hept-5-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1R,2R,3R,5S)-3-[(2-bromophenyl)methoxy]-5-[tert-butyl(dimethyl)silyl]oxy-2-[4-(2-fluorophenoxy)-3-methyl-3-(methylamino)but-1-enyl]cyclopentyl]hept-5-enoate?
The IUPAC name of methyl 7-[(1R,2R,3R,5S)-3-[(2-bromophenyl)methoxy]-5-[tert-butyl(dimethyl)silyl]oxy-2-[4-(2-fluorophenoxy)-3-methyl-3-(methylamino)but-1-enyl]cyclopentyl]hept-5-enoate (CID 91208214) is methyl 7-[(1R,2R,3R,5S)-3-[(2-bromophenyl)methoxy]-5-[tert-butyl(dimethyl)silyl]oxy-2-[4-(2-fluorophenoxy)-3-methyl-3-(methylamino)but-1-enyl]cyclopentyl]hept-5-enoate.
What is the SMILES notation for methyl 7-[(1R,2R,3R,5S)-3-[(2-bromophenyl)methoxy]-5-[tert-butyl(dimethyl)silyl]oxy-2-[4-(2-fluorophenoxy)-3-methyl-3-(methylamino)but-1-enyl]cyclopentyl]hept-5-enoate?
The canonical SMILES for methyl 7-[(1R,2R,3R,5S)-3-[(2-bromophenyl)methoxy]-5-[tert-butyl(dimethyl)silyl]oxy-2-[4-(2-fluorophenoxy)-3-methyl-3-(methylamino)but-1-enyl]cyclopentyl]hept-5-enoate is CNC(C)(C=C[C@@H]1[C@@H](CC=CCCCC(=O)OC)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1OCc1ccccc1Br)COc1ccccc1F.
What is the InChIKey of methyl 7-[(1R,2R,3R,5S)-3-[(2-bromophenyl)methoxy]-5-[tert-butyl(dimethyl)silyl]oxy-2-[4-(2-fluorophenoxy)-3-methyl-3-(methylamino)but-1-enyl]cyclopentyl]hept-5-enoate?
The InChIKey is ATGSATMWRDWMGP-YDWLHFSISA-N. The full InChI is InChI=1S/C38H55BrFNO5Si/c1-37(2,3)47(7,8)46-35-25-34(44-26-28-17-13-14-19-31(28)39)30(29(35)18-11-9-10-12-22-36(42)43-6)23-24-38(4,41-5)27-45-33-21-16-15-20-32(33)40/h9,11,13-17,19-21,23-24,29-30,34-35,41H,10,12,18,22,25-27H2,1-8H3/t29-,30-,34-,35+,38?/m1/s1.
What are the key properties of methyl 7-[(1R,2R,3R,5S)-3-[(2-bromophenyl)methoxy]-5-[tert-butyl(dimethyl)silyl]oxy-2-[4-(2-fluorophenoxy)-3-methyl-3-(methylamino)but-1-enyl]cyclopentyl]hept-5-enoate?
methyl 7-[(1R,2R,3R,5S)-3-[(2-bromophenyl)methoxy]-5-[tert-butyl(dimethyl)silyl]oxy-2-[4-(2-fluorophenoxy)-3-methyl-3-(methylamino)but-1-enyl]cyclopentyl]hept-5-enoate has a molecular weight of 732.85 g/mol, XLogP of 9.40, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1R,2R,3R,5S)-3-[(2-bromophenyl)methoxy]-5-[tert-butyl(dimethyl)silyl]oxy-2-[4-(2-fluorophenoxy)-3-methyl-3-(methylamino)but-1-enyl]cyclopentyl]hept-5-enoate is sourced from PubChem (CID 91208214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).