methyl 1-[(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-(2,3-dihydro-1H-inden-2-yloxy)-4-(3,5-dimethoxy-4-methylphenyl)butyl]-4-(2-methoxy-2-oxoethyl)pyrrole-3-carboxylate

C37H51NO8Si — CID 174170331

About methyl 1-[(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-(2,3-dihydro-1H-inden-2-yloxy)-4-(3,5-dimethoxy-4-methylphenyl)butyl]-4-(2-methoxy-2-oxoethyl)pyrrole-3-carboxylate

methyl 1-[(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-(2,3-dihydro-1H-inden-2-yloxy)-4-(3,5-dimethoxy-4-methylphenyl)butyl]-4-(2-methoxy-2-oxoethyl)pyrrole-3-carboxylate (PubChem CID 174170331) has the molecular formula C37H51NO8Si and a molecular weight of 665.90 g/mol. Its IUPAC name is methyl 1-[(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-(2,3-dihydro-1H-inden-2-yloxy)-4-(3,5-dimethoxy-4-methylphenyl)butyl]-4-(2-methoxy-2-oxoethyl)pyrrole-3-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-(2,3-dihydro-1H-inden-2-yloxy)-4-(3,5-dimethoxy-4-methylphenyl)butyl]-4-(2-methoxy-2-oxoethyl)pyrrole-3-carboxylate
• PubChem CID: 174170331
• Molecular Formula: C37H51NO8Si
• Molecular Weight: 665.90 g/mol
• Exact Mass: 665.34
• IUPAC Name: methyl 1-[(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-(2,3-dihydro-1H-inden-2-yloxy)-4-(3,5-dimethoxy-4-methylphenyl)butyl]-4-(2-methoxy-2-oxoethyl)pyrrole-3-carboxylate
• SMILES: COC(=O)Cc1cn(CC[C@H](OC2Cc3ccccc3C2)[C@H](O[Si](C)(C)C(C)(C)C)c2cc(OC)c(C)c(OC)c2)cc1C(=O)OC
• InChI: InChI=1S/C37H51NO8Si/c1-24-32(41-5)19-27(20-33(24)42-6)35(46-47(9,10)37(2,3)4)31(45-29-17-25-13-11-12-14-26(25)18-29)15-16-38-22-28(21-34(39)43-7)30(23-38)36(40)44-8/h11-14,19-20,22-23,29,31,35H,15-18,21H2,1-10H3/t31-,35+/m0/s1
• InChIKey: KVONTUVDABKESC-MFACQUFMSA-N
• XLogP: 7.02
• TPSA: 94.45 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.90
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-(2,3-dihydro-1H-inden-2-yloxy)-4-(3,5-dimethoxy-4-methylphenyl)butyl]-4-(2-methoxy-2-oxoethyl)pyrrole-3-carboxylate?

The IUPAC name of methyl 1-[(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-(2,3-dihydro-1H-inden-2-yloxy)-4-(3,5-dimethoxy-4-methylphenyl)butyl]-4-(2-methoxy-2-oxoethyl)pyrrole-3-carboxylate (CID 174170331) is methyl 1-[(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-(2,3-dihydro-1H-inden-2-yloxy)-4-(3,5-dimethoxy-4-methylphenyl)butyl]-4-(2-methoxy-2-oxoethyl)pyrrole-3-carboxylate.

What is the SMILES notation for methyl 1-[(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-(2,3-dihydro-1H-inden-2-yloxy)-4-(3,5-dimethoxy-4-methylphenyl)butyl]-4-(2-methoxy-2-oxoethyl)pyrrole-3-carboxylate?

The canonical SMILES for methyl 1-[(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-(2,3-dihydro-1H-inden-2-yloxy)-4-(3,5-dimethoxy-4-methylphenyl)butyl]-4-(2-methoxy-2-oxoethyl)pyrrole-3-carboxylate is COC(=O)Cc1cn(CC[C@H](OC2Cc3ccccc3C2)[C@H](O[Si](C)(C)C(C)(C)C)c2cc(OC)c(C)c(OC)c2)cc1C(=O)OC.

What is the InChIKey of methyl 1-[(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-(2,3-dihydro-1H-inden-2-yloxy)-4-(3,5-dimethoxy-4-methylphenyl)butyl]-4-(2-methoxy-2-oxoethyl)pyrrole-3-carboxylate?

The InChIKey is KVONTUVDABKESC-MFACQUFMSA-N. The full InChI is InChI=1S/C37H51NO8Si/c1-24-32(41-5)19-27(20-33(24)42-6)35(46-47(9,10)37(2,3)4)31(45-29-17-25-13-11-12-14-26(25)18-29)15-16-38-22-28(21-34(39)43-7)30(23-38)36(40)44-8/h11-14,19-20,22-23,29,31,35H,15-18,21H2,1-10H3/t31-,35+/m0/s1.

What are the key properties of methyl 1-[(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-(2,3-dihydro-1H-inden-2-yloxy)-4-(3,5-dimethoxy-4-methylphenyl)butyl]-4-(2-methoxy-2-oxoethyl)pyrrole-3-carboxylate?

methyl 1-[(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-(2,3-dihydro-1H-inden-2-yloxy)-4-(3,5-dimethoxy-4-methylphenyl)butyl]-4-(2-methoxy-2-oxoethyl)pyrrole-3-carboxylate has a molecular weight of 665.90 g/mol, XLogP of 7.02, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-(2,3-dihydro-1H-inden-2-yloxy)-4-(3,5-dimethoxy-4-methylphenyl)butyl]-4-(2-methoxy-2-oxoethyl)pyrrole-3-carboxylate is sourced from PubChem (CID 174170331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).