(3S,3'S,4'R,5'S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(2-oxopiperazin-1-yl)spiro[indole-3,2'-oxolane]-2-one

C37H51N3O5Si — CID 23928546

About (3S,3'S,4'R,5'S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(2-oxopiperazin-1-yl)spiro[indole-3,2'-oxolane]-2-one

(3S,3'S,4'R,5'S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(2-oxopiperazin-1-yl)spiro[indole-3,2'-oxolane]-2-one (PubChem CID 23928546) has the molecular formula C37H51N3O5Si and a molecular weight of 645.92 g/mol. Its IUPAC name is (3S,3'S,4'R,5'S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(2-oxopiperazin-1-yl)spiro[indole-3,2'-oxolane]-2-one.

Molecular Properties

• Compound Name: (3S,3'S,4'R,5'S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(2-oxopiperazin-1-yl)spiro[indole-3,2'-oxolane]-2-one
• PubChem CID: 23928546
• Molecular Formula: C37H51N3O5Si
• Molecular Weight: 645.92 g/mol
• Exact Mass: 645.36
• IUPAC Name: (3S,3'S,4'R,5'S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(2-oxopiperazin-1-yl)spiro[indole-3,2'-oxolane]-2-one
• SMILES: COc1ccc([Si](C)(C)[C@H]2[C@H](CCO)O[C@@]3(C(=O)N(C/C=C(\C)CCC=C(C)C)c4ccc(N5CCNCC5=O)cc43)[C@@H]2C)cc1
• InChI: InChI=1S/C37H51N3O5Si/c1-25(2)9-8-10-26(3)17-20-40-32-16-11-28(39-21-19-38-24-34(39)42)23-31(32)37(36(40)43)27(4)35(33(45-37)18-22-41)46(6,7)30-14-12-29(44-5)13-15-30/h9,11-17,23,27,33,35,38,41H,8,10,18-22,24H2,1-7H3/b26-17+/t27-,33+,35-,37+/m1/s1
• InChIKey: MANQLDFTRMGASO-WWVATRGSSA-N
• XLogP: 5.27
• TPSA: 91.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.92
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 (3S,3'S,4'R,5'S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(2-oxopiperazin-1-yl)spiro[indole-3,2'-oxolane]-2-one?

The IUPAC name of (3S,3'S,4'R,5'S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(2-oxopiperazin-1-yl)spiro[indole-3,2'-oxolane]-2-one (CID 23928546) is (3S,3'S,4'R,5'S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(2-oxopiperazin-1-yl)spiro[indole-3,2'-oxolane]-2-one.

What is the SMILES notation for (3S,3'S,4'R,5'S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(2-oxopiperazin-1-yl)spiro[indole-3,2'-oxolane]-2-one?

The canonical SMILES for (3S,3'S,4'R,5'S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(2-oxopiperazin-1-yl)spiro[indole-3,2'-oxolane]-2-one is COc1ccc([Si](C)(C)[C@H]2[C@H](CCO)O[C@@]3(C(=O)N(C/C=C(\C)CCC=C(C)C)c4ccc(N5CCNCC5=O)cc43)[C@@H]2C)cc1.

What is the InChIKey of (3S,3'S,4'R,5'S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(2-oxopiperazin-1-yl)spiro[indole-3,2'-oxolane]-2-one?

The InChIKey is MANQLDFTRMGASO-WWVATRGSSA-N. The full InChI is InChI=1S/C37H51N3O5Si/c1-25(2)9-8-10-26(3)17-20-40-32-16-11-28(39-21-19-38-24-34(39)42)23-31(32)37(36(40)43)27(4)35(33(45-37)18-22-41)46(6,7)30-14-12-29(44-5)13-15-30/h9,11-17,23,27,33,35,38,41H,8,10,18-22,24H2,1-7H3/b26-17+/t27-,33+,35-,37+/m1/s1.

What are the key properties of (3S,3'S,4'R,5'S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(2-oxopiperazin-1-yl)spiro[indole-3,2'-oxolane]-2-one?

(3S,3'S,4'R,5'S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(2-oxopiperazin-1-yl)spiro[indole-3,2'-oxolane]-2-one has a molecular weight of 645.92 g/mol, XLogP of 5.27, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3'S,4'R,5'S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(2-oxopiperazin-1-yl)spiro[indole-3,2'-oxolane]-2-one is sourced from PubChem (CID 23928546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).