[1-[(3S,3'S,4'R,5'S)-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-4-oxoazetidin-2-yl] acetate

C41H47N5O7Si — CID 23757883

About [1-[(3S,3'S,4'R,5'S)-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-4-oxoazetidin-2-yl] acetate

[1-[(3S,3'S,4'R,5'S)-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-4-oxoazetidin-2-yl] acetate (PubChem CID 23757883) has the molecular formula C41H47N5O7Si and a molecular weight of 749.94 g/mol. Its IUPAC name is [1-[(3S,3'S,4'R,5'S)-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-4-oxoazetidin-2-yl] acetate.

Molecular Properties

• Compound Name: [1-[(3S,3'S,4'R,5'S)-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-4-oxoazetidin-2-yl] acetate
• PubChem CID: 23757883
• Molecular Formula: C41H47N5O7Si
• Molecular Weight: 749.94 g/mol
• Exact Mass: 749.32
• IUPAC Name: [1-[(3S,3'S,4'R,5'S)-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-4-oxoazetidin-2-yl] acetate
• SMILES: C=CCN1C(=O)[C@@]2(O[C@@H](CCn3cc(C(CO)c4ccccc4)nn3)[C@H]([Si](C)(C)c3ccc(OC)cc3)[C@H]2C)c2cc(N3C(=O)CC3OC(C)=O)ccc21
• InChI: InChI=1S/C41H47N5O7Si/c1-7-20-45-35-18-13-29(46-37(49)23-38(46)52-27(3)48)22-33(35)41(40(45)50)26(2)39(54(5,6)31-16-14-30(51-4)15-17-31)36(53-41)19-21-44-24-34(42-43-44)32(25-47)28-11-9-8-10-12-28/h7-18,22,24,26,32,36,38-39,47H,1,19-21,23,25H2,2-6H3/t26-,32?,36+,38?,39-,41+/m1/s1
• InChIKey: MTOVABHTVZNZOC-AKKJEUDXSA-N
• XLogP: 4.88
• TPSA: 136.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	749.94
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[(3S,3'S,4'R,5'S)-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-4-oxoazetidin-2-yl] acetate?

The IUPAC name of [1-[(3S,3'S,4'R,5'S)-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-4-oxoazetidin-2-yl] acetate (CID 23757883) is [1-[(3S,3'S,4'R,5'S)-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxo-1-prop-2-enylspiro[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)-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-4-oxoazetidin-2-yl] acetate?

The canonical SMILES for [1-[(3S,3'S,4'R,5'S)-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-4-oxoazetidin-2-yl] acetate is C=CCN1C(=O)[C@@]2(O[C@@H](CCn3cc(C(CO)c4ccccc4)nn3)[C@H]([Si](C)(C)c3ccc(OC)cc3)[C@H]2C)c2cc(N3C(=O)CC3OC(C)=O)ccc21.

What is the InChIKey of [1-[(3S,3'S,4'R,5'S)-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-4-oxoazetidin-2-yl] acetate?

The InChIKey is MTOVABHTVZNZOC-AKKJEUDXSA-N. The full InChI is InChI=1S/C41H47N5O7Si/c1-7-20-45-35-18-13-29(46-37(49)23-38(46)52-27(3)48)22-33(35)41(40(45)50)26(2)39(54(5,6)31-16-14-30(51-4)15-17-31)36(53-41)19-21-44-24-34(42-43-44)32(25-47)28-11-9-8-10-12-28/h7-18,22,24,26,32,36,38-39,47H,1,19-21,23,25H2,2-6H3/t26-,32?,36+,38?,39-,41+/m1/s1.

What are the key properties of [1-[(3S,3'S,4'R,5'S)-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-4-oxoazetidin-2-yl] acetate?

[1-[(3S,3'S,4'R,5'S)-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-4-oxoazetidin-2-yl] acetate has a molecular weight of 749.94 g/mol, XLogP of 4.88, 13 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)-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-4-oxoazetidin-2-yl] acetate is sourced from PubChem (CID 23757883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).