methyl 5-[(3R,3'R,4'S,5'R)-5-bromo-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]pentanoate

C29H38BrNO6Si — CID 23956008

About methyl 5-[(3R,3'R,4'S,5'R)-5-bromo-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]pentanoate

methyl 5-[(3R,3'R,4'S,5'R)-5-bromo-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]pentanoate (PubChem CID 23956008) has the molecular formula C29H38BrNO6Si and a molecular weight of 604.61 g/mol. Its IUPAC name is methyl 5-[(3R,3'R,4'S,5'R)-5-bromo-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]pentanoate.

Molecular Properties

• Compound Name: methyl 5-[(3R,3'R,4'S,5'R)-5-bromo-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]pentanoate
• PubChem CID: 23956008
• Molecular Formula: C29H38BrNO6Si
• Molecular Weight: 604.61 g/mol
• Exact Mass: 603.17
• IUPAC Name: methyl 5-[(3R,3'R,4'S,5'R)-5-bromo-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]pentanoate
• SMILES: COC(=O)CCCCN1C(=O)[C@]2(O[C@H](CCO)[C@@H]([Si](C)(C)c3ccc(OC)cc3)[C@@H]2C)c2cc(Br)ccc21
• InChI: InChI=1S/C29H38BrNO6Si/c1-19-27(38(4,5)22-12-10-21(35-2)11-13-22)25(15-17-32)37-29(19)23-18-20(30)9-14-24(23)31(28(29)34)16-7-6-8-26(33)36-3/h9-14,18-19,25,27,32H,6-8,15-17H2,1-5H3/t19-,25+,27-,29+/m0/s1
• InChIKey: PAVSQIXTFJMRLA-VAHPXEJZSA-N
• XLogP: 4.75
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.61
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3R,3'R,4'S,5'R)-5-bromo-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]pentanoate?

The IUPAC name of methyl 5-[(3R,3'R,4'S,5'R)-5-bromo-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]pentanoate (CID 23956008) is methyl 5-[(3R,3'R,4'S,5'R)-5-bromo-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]pentanoate.

What is the SMILES notation for methyl 5-[(3R,3'R,4'S,5'R)-5-bromo-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]pentanoate?

The canonical SMILES for methyl 5-[(3R,3'R,4'S,5'R)-5-bromo-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]pentanoate is COC(=O)CCCCN1C(=O)[C@]2(O[C@H](CCO)[C@@H]([Si](C)(C)c3ccc(OC)cc3)[C@@H]2C)c2cc(Br)ccc21.

What is the InChIKey of methyl 5-[(3R,3'R,4'S,5'R)-5-bromo-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]pentanoate?

The InChIKey is PAVSQIXTFJMRLA-VAHPXEJZSA-N. The full InChI is InChI=1S/C29H38BrNO6Si/c1-19-27(38(4,5)22-12-10-21(35-2)11-13-22)25(15-17-32)37-29(19)23-18-20(30)9-14-24(23)31(28(29)34)16-7-6-8-26(33)36-3/h9-14,18-19,25,27,32H,6-8,15-17H2,1-5H3/t19-,25+,27-,29+/m0/s1.

What are the key properties of methyl 5-[(3R,3'R,4'S,5'R)-5-bromo-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]pentanoate?

methyl 5-[(3R,3'R,4'S,5'R)-5-bromo-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]pentanoate has a molecular weight of 604.61 g/mol, XLogP of 4.75, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[(3R,3'R,4'S,5'R)-5-bromo-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]pentanoate is sourced from PubChem (CID 23956008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).