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

C39H45N5O7Si — CID 23759462

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

[1-[(3S,3'S,4'R,5'S)-1-benzyl-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-4-oxoazetidin-2-yl] acetate (PubChem CID 23759462) has the molecular formula C39H45N5O7Si and a molecular weight of 723.90 g/mol. Its IUPAC name is [1-[(3S,3'S,4'R,5'S)-1-benzyl-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-4-oxoazetidin-2-yl] acetate.

Molecular Properties

• Compound Name: [1-[(3S,3'S,4'R,5'S)-1-benzyl-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-4-oxoazetidin-2-yl] acetate
• PubChem CID: 23759462
• Molecular Formula: C39H45N5O7Si
• Molecular Weight: 723.90 g/mol
• Exact Mass: 723.31
• IUPAC Name: [1-[(3S,3'S,4'R,5'S)-1-benzyl-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-4-oxoazetidin-2-yl] acetate
• SMILES: COc1ccc([Si](C)(C)[C@H]2[C@H](CCn3cc(CCO)nn3)O[C@@]3(C(=O)N(Cc4ccccc4)c4ccc(N5C(=O)CC5OC(C)=O)cc43)[C@@H]2C)cc1
• InChI: InChI=1S/C39H45N5O7Si/c1-25-37(52(4,5)31-14-12-30(49-3)13-15-31)34(17-19-42-24-28(18-20-45)40-41-42)51-39(25)32-21-29(44-35(47)22-36(44)50-26(2)46)11-16-33(32)43(38(39)48)23-27-9-7-6-8-10-27/h6-16,21,24-25,34,36-37,45H,17-20,22-23H2,1-5H3/t25-,34+,36?,37-,39+/m1/s1
• InChIKey: RCHNGYJKLKQSOB-XNTDCPRHSA-N
• XLogP: 4.30
• TPSA: 136.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	723.90
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [1-[(3S,3'S,4'R,5'S)-1-benzyl-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-4-oxoazetidin-2-yl] acetate (CID 23759462) is [1-[(3S,3'S,4'R,5'S)-1-benzyl-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-4-oxoazetidin-2-yl] acetate.

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

The canonical SMILES for [1-[(3S,3'S,4'R,5'S)-1-benzyl-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-4-oxoazetidin-2-yl] acetate is COc1ccc([Si](C)(C)[C@H]2[C@H](CCn3cc(CCO)nn3)O[C@@]3(C(=O)N(Cc4ccccc4)c4ccc(N5C(=O)CC5OC(C)=O)cc43)[C@@H]2C)cc1.

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

The InChIKey is RCHNGYJKLKQSOB-XNTDCPRHSA-N. The full InChI is InChI=1S/C39H45N5O7Si/c1-25-37(52(4,5)31-14-12-30(49-3)13-15-31)34(17-19-42-24-28(18-20-45)40-41-42)51-39(25)32-21-29(44-35(47)22-36(44)50-26(2)46)11-16-33(32)43(38(39)48)23-27-9-7-6-8-10-27/h6-16,21,24-25,34,36-37,45H,17-20,22-23H2,1-5H3/t25-,34+,36?,37-,39+/m1/s1.

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

[1-[(3S,3'S,4'R,5'S)-1-benzyl-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-4-oxoazetidin-2-yl] acetate has a molecular weight of 723.90 g/mol, XLogP of 4.30, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(3S,3'S,4'R,5'S)-1-benzyl-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-4-oxoazetidin-2-yl] acetate is sourced from PubChem (CID 23759462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).