methyl 5-[(3R,3'R,4'S,5'R)-5-(2-acetyloxy-4-oxoazetidin-1-yl)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]pentanoate

C31H43N5O9Si — CID 23956071

About methyl 5-[(3R,3'R,4'S,5'R)-5-(2-acetyloxy-4-oxoazetidin-1-yl)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]pentanoate

methyl 5-[(3R,3'R,4'S,5'R)-5-(2-acetyloxy-4-oxoazetidin-1-yl)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]pentanoate (PubChem CID 23956071) has the molecular formula C31H43N5O9Si and a molecular weight of 657.80 g/mol. Its IUPAC name is methyl 5-[(3R,3'R,4'S,5'R)-5-(2-acetyloxy-4-oxoazetidin-1-yl)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-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-(2-acetyloxy-4-oxoazetidin-1-yl)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]pentanoate
• PubChem CID: 23956071
• Molecular Formula: C31H43N5O9Si
• Molecular Weight: 657.80 g/mol
• Exact Mass: 657.28
• IUPAC Name: methyl 5-[(3R,3'R,4'S,5'R)-5-(2-acetyloxy-4-oxoazetidin-1-yl)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]pentanoate
• SMILES: COC(=O)CCCCN1C(=O)[C@]2(O[C@H](CCn3cc(CCO)nn3)[C@@H]([Si](C)(C)O)[C@@H]2C)c2cc(N3C(=O)CC3OC(C)=O)ccc21
• InChI: InChI=1S/C31H43N5O9Si/c1-19-29(46(4,5)42)25(11-14-34-18-21(12-15-37)32-33-34)45-31(19)23-16-22(36-26(39)17-27(36)44-20(2)38)9-10-24(23)35(30(31)41)13-7-6-8-28(40)43-3/h9-10,16,18-19,25,27,29,37,42H,6-8,11-15,17H2,1-5H3/t19-,25+,27?,29-,31+/m0/s1
• InChIKey: VFZCXXDVUQYFKY-SWFZTTGESA-N
• XLogP: 2.02
• TPSA: 173.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.80
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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-(2-acetyloxy-4-oxoazetidin-1-yl)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-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-(2-acetyloxy-4-oxoazetidin-1-yl)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]pentanoate (CID 23956071) is methyl 5-[(3R,3'R,4'S,5'R)-5-(2-acetyloxy-4-oxoazetidin-1-yl)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-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-(2-acetyloxy-4-oxoazetidin-1-yl)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-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-(2-acetyloxy-4-oxoazetidin-1-yl)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]pentanoate is COC(=O)CCCCN1C(=O)[C@]2(O[C@H](CCn3cc(CCO)nn3)[C@@H]([Si](C)(C)O)[C@@H]2C)c2cc(N3C(=O)CC3OC(C)=O)ccc21.

What is the InChIKey of methyl 5-[(3R,3'R,4'S,5'R)-5-(2-acetyloxy-4-oxoazetidin-1-yl)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]pentanoate?

The InChIKey is VFZCXXDVUQYFKY-SWFZTTGESA-N. The full InChI is InChI=1S/C31H43N5O9Si/c1-19-29(46(4,5)42)25(11-14-34-18-21(12-15-37)32-33-34)45-31(19)23-16-22(36-26(39)17-27(36)44-20(2)38)9-10-24(23)35(30(31)41)13-7-6-8-28(40)43-3/h9-10,16,18-19,25,27,29,37,42H,6-8,11-15,17H2,1-5H3/t19-,25+,27?,29-,31+/m0/s1.

What are the key properties of methyl 5-[(3R,3'R,4'S,5'R)-5-(2-acetyloxy-4-oxoazetidin-1-yl)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]pentanoate?

methyl 5-[(3R,3'R,4'S,5'R)-5-(2-acetyloxy-4-oxoazetidin-1-yl)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]pentanoate has a molecular weight of 657.80 g/mol, XLogP of 2.02, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[(3R,3'R,4'S,5'R)-5-(2-acetyloxy-4-oxoazetidin-1-yl)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]pentanoate is sourced from PubChem (CID 23956071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).