[(E,2S,3S)-7-[[(2R)-3-(3-chloro-4-methoxyphenyl)-1-oxo-1-(2,2,2-trichloroethoxy)propan-2-yl]amino]-2-[(4R,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]-7-oxohept-5-en-3-yl] (2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methylpentanoate

C42H59Cl4NO9Si — CID 71583254

About [(E,2S,3S)-7-[[(2R)-3-(3-chloro-4-methoxyphenyl)-1-oxo-1-(2,2,2-trichloroethoxy)propan-2-yl]amino]-2-[(4R,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]-7-oxohept-5-en-3-yl] (2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methylpentanoate

[(E,2S,3S)-7-[[(2R)-3-(3-chloro-4-methoxyphenyl)-1-oxo-1-(2,2,2-trichloroethoxy)propan-2-yl]amino]-2-[(4R,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]-7-oxohept-5-en-3-yl] (2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methylpentanoate (PubChem CID 71583254) has the molecular formula C42H59Cl4NO9Si and a molecular weight of 891.83 g/mol. Its IUPAC name is [(E,2S,3S)-7-[[(2R)-3-(3-chloro-4-methoxyphenyl)-1-oxo-1-(2,2,2-trichloroethoxy)propan-2-yl]amino]-2-[(4R,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]-7-oxohept-5-en-3-yl] (2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methylpentanoate.

Molecular Properties

• Compound Name: [(E,2S,3S)-7-[[(2R)-3-(3-chloro-4-methoxyphenyl)-1-oxo-1-(2,2,2-trichloroethoxy)propan-2-yl]amino]-2-[(4R,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]-7-oxohept-5-en-3-yl] (2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methylpentanoate
• PubChem CID: 71583254
• Molecular Formula: C42H59Cl4NO9Si
• Molecular Weight: 891.83 g/mol
• Exact Mass: 889.27
• IUPAC Name: [(E,2S,3S)-7-[[(2R)-3-(3-chloro-4-methoxyphenyl)-1-oxo-1-(2,2,2-trichloroethoxy)propan-2-yl]amino]-2-[(4R,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]-7-oxohept-5-en-3-yl] (2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methylpentanoate
• SMILES: COc1ccc(C[C@@H](NC(=O)/C=C/C[C@H](OC(=O)[C@H](CC(C)C)O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H]2OC(C)(C)O[C@@H]2c2ccccc2)C(=O)OCC(Cl)(Cl)Cl)cc1Cl
• InChI: InChI=1S/C42H59Cl4NO9Si/c1-26(2)22-34(56-57(10,11)40(4,5)6)39(50)53-32(27(3)36-37(55-41(7,8)54-36)29-16-13-12-14-17-29)18-15-19-35(48)47-31(38(49)52-25-42(44,45)46)24-28-20-21-33(51-9)30(43)23-28/h12-17,19-21,23,26-27,31-32,34,36-37H,18,22,24-25H2,1-11H3,(H,47,48)/b19-15+/t27-,31+,32-,34-,36+,37+/m0/s1
• InChIKey: KFQYOHIZKPOEAC-VKHLGBDRSA-N
• XLogP: 10.11
• TPSA: 118.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	891.83
LogP ≤ 5	10.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E,2S,3S)-7-[[(2R)-3-(3-chloro-4-methoxyphenyl)-1-oxo-1-(2,2,2-trichloroethoxy)propan-2-yl]amino]-2-[(4R,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]-7-oxohept-5-en-3-yl] (2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methylpentanoate?

The IUPAC name of [(E,2S,3S)-7-[[(2R)-3-(3-chloro-4-methoxyphenyl)-1-oxo-1-(2,2,2-trichloroethoxy)propan-2-yl]amino]-2-[(4R,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]-7-oxohept-5-en-3-yl] (2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methylpentanoate (CID 71583254) is [(E,2S,3S)-7-[[(2R)-3-(3-chloro-4-methoxyphenyl)-1-oxo-1-(2,2,2-trichloroethoxy)propan-2-yl]amino]-2-[(4R,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]-7-oxohept-5-en-3-yl] (2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methylpentanoate.

What is the SMILES notation for [(E,2S,3S)-7-[[(2R)-3-(3-chloro-4-methoxyphenyl)-1-oxo-1-(2,2,2-trichloroethoxy)propan-2-yl]amino]-2-[(4R,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]-7-oxohept-5-en-3-yl] (2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methylpentanoate?

The canonical SMILES for [(E,2S,3S)-7-[[(2R)-3-(3-chloro-4-methoxyphenyl)-1-oxo-1-(2,2,2-trichloroethoxy)propan-2-yl]amino]-2-[(4R,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]-7-oxohept-5-en-3-yl] (2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methylpentanoate is COc1ccc(C[C@@H](NC(=O)/C=C/C[C@H](OC(=O)[C@H](CC(C)C)O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H]2OC(C)(C)O[C@@H]2c2ccccc2)C(=O)OCC(Cl)(Cl)Cl)cc1Cl.

What is the InChIKey of [(E,2S,3S)-7-[[(2R)-3-(3-chloro-4-methoxyphenyl)-1-oxo-1-(2,2,2-trichloroethoxy)propan-2-yl]amino]-2-[(4R,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]-7-oxohept-5-en-3-yl] (2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methylpentanoate?

The InChIKey is KFQYOHIZKPOEAC-VKHLGBDRSA-N. The full InChI is InChI=1S/C42H59Cl4NO9Si/c1-26(2)22-34(56-57(10,11)40(4,5)6)39(50)53-32(27(3)36-37(55-41(7,8)54-36)29-16-13-12-14-17-29)18-15-19-35(48)47-31(38(49)52-25-42(44,45)46)24-28-20-21-33(51-9)30(43)23-28/h12-17,19-21,23,26-27,31-32,34,36-37H,18,22,24-25H2,1-11H3,(H,47,48)/b19-15+/t27-,31+,32-,34-,36+,37+/m0/s1.

What are the key properties of [(E,2S,3S)-7-[[(2R)-3-(3-chloro-4-methoxyphenyl)-1-oxo-1-(2,2,2-trichloroethoxy)propan-2-yl]amino]-2-[(4R,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]-7-oxohept-5-en-3-yl] (2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methylpentanoate?

[(E,2S,3S)-7-[[(2R)-3-(3-chloro-4-methoxyphenyl)-1-oxo-1-(2,2,2-trichloroethoxy)propan-2-yl]amino]-2-[(4R,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]-7-oxohept-5-en-3-yl] (2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methylpentanoate has a molecular weight of 891.83 g/mol, XLogP of 10.11, 18 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,2S,3S)-7-[[(2R)-3-(3-chloro-4-methoxyphenyl)-1-oxo-1-(2,2,2-trichloroethoxy)propan-2-yl]amino]-2-[(4R,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]-7-oxohept-5-en-3-yl] (2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methylpentanoate is sourced from PubChem (CID 71583254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).