methyl 7-[(2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-chloro-2-[4-(2-methyl-1-oxopropan-2-yl)phenyl]cyclopentyl]hept-5-enoate

C29H45ClO4Si — CID 90971812

About methyl 7-[(2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-chloro-2-[4-(2-methyl-1-oxopropan-2-yl)phenyl]cyclopentyl]hept-5-enoate

methyl 7-[(2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-chloro-2-[4-(2-methyl-1-oxopropan-2-yl)phenyl]cyclopentyl]hept-5-enoate (PubChem CID 90971812) has the molecular formula C29H45ClO4Si and a molecular weight of 521.21 g/mol. Its IUPAC name is methyl 7-[(2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-chloro-2-[4-(2-methyl-1-oxopropan-2-yl)phenyl]cyclopentyl]hept-5-enoate.

Molecular Properties

• Compound Name: methyl 7-[(2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-chloro-2-[4-(2-methyl-1-oxopropan-2-yl)phenyl]cyclopentyl]hept-5-enoate
• PubChem CID: 90971812
• Molecular Formula: C29H45ClO4Si
• Molecular Weight: 521.21 g/mol
• Exact Mass: 520.28
• IUPAC Name: methyl 7-[(2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-chloro-2-[4-(2-methyl-1-oxopropan-2-yl)phenyl]cyclopentyl]hept-5-enoate
• SMILES: COC(=O)CCCC=CCC1[C@H](Cl)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1c1ccc(C(C)(C)C=O)cc1
• InChI: InChI=1S/C29H45ClO4Si/c1-28(2,3)35(7,8)34-25-19-24(30)23(13-11-9-10-12-14-26(32)33-6)27(25)21-15-17-22(18-16-21)29(4,5)20-31/h9,11,15-18,20,23-25,27H,10,12-14,19H2,1-8H3/t23?,24-,25-,27-/m1/s1
• InChIKey: IJQYGUXDZPNXNM-VKLGIEGMSA-N
• XLogP: 7.55
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.21
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-chloro-2-[4-(2-methyl-1-oxopropan-2-yl)phenyl]cyclopentyl]hept-5-enoate?

The IUPAC name of methyl 7-[(2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-chloro-2-[4-(2-methyl-1-oxopropan-2-yl)phenyl]cyclopentyl]hept-5-enoate (CID 90971812) is methyl 7-[(2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-chloro-2-[4-(2-methyl-1-oxopropan-2-yl)phenyl]cyclopentyl]hept-5-enoate.

What is the SMILES notation for methyl 7-[(2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-chloro-2-[4-(2-methyl-1-oxopropan-2-yl)phenyl]cyclopentyl]hept-5-enoate?

The canonical SMILES for methyl 7-[(2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-chloro-2-[4-(2-methyl-1-oxopropan-2-yl)phenyl]cyclopentyl]hept-5-enoate is COC(=O)CCCC=CCC1[C@H](Cl)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1c1ccc(C(C)(C)C=O)cc1.

What is the InChIKey of methyl 7-[(2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-chloro-2-[4-(2-methyl-1-oxopropan-2-yl)phenyl]cyclopentyl]hept-5-enoate?

The InChIKey is IJQYGUXDZPNXNM-VKLGIEGMSA-N. The full InChI is InChI=1S/C29H45ClO4Si/c1-28(2,3)35(7,8)34-25-19-24(30)23(13-11-9-10-12-14-26(32)33-6)27(25)21-15-17-22(18-16-21)29(4,5)20-31/h9,11,15-18,20,23-25,27H,10,12-14,19H2,1-8H3/t23?,24-,25-,27-/m1/s1.

What are the key properties of methyl 7-[(2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-chloro-2-[4-(2-methyl-1-oxopropan-2-yl)phenyl]cyclopentyl]hept-5-enoate?

methyl 7-[(2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-chloro-2-[4-(2-methyl-1-oxopropan-2-yl)phenyl]cyclopentyl]hept-5-enoate has a molecular weight of 521.21 g/mol, XLogP of 7.55, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 7-[(2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-chloro-2-[4-(2-methyl-1-oxopropan-2-yl)phenyl]cyclopentyl]hept-5-enoate is sourced from PubChem (CID 90971812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).