[1-[3-[[(3S,3'S,4'R,5'S)-5-chloro-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-oxoazetidin-2-yl] acetate

C35H39ClN2O7Si — CID 23788123

About [1-[3-[[(3S,3'S,4'R,5'S)-5-chloro-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-oxoazetidin-2-yl] acetate

[1-[3-[[(3S,3'S,4'R,5'S)-5-chloro-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-oxoazetidin-2-yl] acetate (PubChem CID 23788123) has the molecular formula C35H39ClN2O7Si and a molecular weight of 663.24 g/mol. Its IUPAC name is [1-[3-[[(3S,3'S,4'R,5'S)-5-chloro-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-oxoazetidin-2-yl] acetate.

Molecular Properties

• Compound Name: [1-[3-[[(3S,3'S,4'R,5'S)-5-chloro-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-oxoazetidin-2-yl] acetate
• PubChem CID: 23788123
• Molecular Formula: C35H39ClN2O7Si
• Molecular Weight: 663.24 g/mol
• Exact Mass: 662.22
• IUPAC Name: [1-[3-[[(3S,3'S,4'R,5'S)-5-chloro-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-oxoazetidin-2-yl] acetate
• SMILES: COc1ccc([Si](C)(C)[C@H]2[C@H](CCO)O[C@@]3(C(=O)N(Cc4cccc(N5C(=O)CC5OC(C)=O)c4)c4ccc(Cl)cc43)[C@@H]2C)cc1
• InChI: InChI=1S/C35H39ClN2O7Si/c1-21-33(46(4,5)27-12-10-26(43-3)11-13-27)30(15-16-39)45-35(21)28-18-24(36)9-14-29(28)37(34(35)42)20-23-7-6-8-25(17-23)38-31(41)19-32(38)44-22(2)40/h6-14,17-18,21,30,32-33,39H,15-16,19-20H2,1-5H3/t21-,30+,32?,33-,35+/m1/s1
• InChIKey: NITMEPZTJIDNRY-SNOBRVARSA-N
• XLogP: 5.12
• TPSA: 105.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.24
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [1-[3-[[(3S,3'S,4'R,5'S)-5-chloro-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-oxoazetidin-2-yl] acetate (CID 23788123) is [1-[3-[[(3S,3'S,4'R,5'S)-5-chloro-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-oxoazetidin-2-yl] acetate.

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

The canonical SMILES for [1-[3-[[(3S,3'S,4'R,5'S)-5-chloro-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-oxoazetidin-2-yl] acetate is COc1ccc([Si](C)(C)[C@H]2[C@H](CCO)O[C@@]3(C(=O)N(Cc4cccc(N5C(=O)CC5OC(C)=O)c4)c4ccc(Cl)cc43)[C@@H]2C)cc1.

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

The InChIKey is NITMEPZTJIDNRY-SNOBRVARSA-N. The full InChI is InChI=1S/C35H39ClN2O7Si/c1-21-33(46(4,5)27-12-10-26(43-3)11-13-27)30(15-16-39)45-35(21)28-18-24(36)9-14-29(28)37(34(35)42)20-23-7-6-8-25(17-23)38-31(41)19-32(38)44-22(2)40/h6-14,17-18,21,30,32-33,39H,15-16,19-20H2,1-5H3/t21-,30+,32?,33-,35+/m1/s1.

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

[1-[3-[[(3S,3'S,4'R,5'S)-5-chloro-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-oxoazetidin-2-yl] acetate has a molecular weight of 663.24 g/mol, XLogP of 5.12, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-[[(3S,3'S,4'R,5'S)-5-chloro-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-oxoazetidin-2-yl] acetate is sourced from PubChem (CID 23788123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).