(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-oxobenzo[cd]indol-1-yl)spiro[indole-3,2'-oxolane]-2-one

C44H50N2O5Si — CID 23844569

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-oxobenzo[cd]indol-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-oxobenzo[cd]indol-1-yl)spiro[indole-3,2'-oxolane]-2-one (PubChem CID 23844569) has the molecular formula C44H50N2O5Si and a molecular weight of 714.98 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-oxobenzo[cd]indol-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-oxobenzo[cd]indol-1-yl)spiro[indole-3,2'-oxolane]-2-one
• PubChem CID: 23844569
• Molecular Formula: C44H50N2O5Si
• Molecular Weight: 714.98 g/mol
• Exact Mass: 714.35
• 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-oxobenzo[cd]indol-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(N5C(=O)c6cccc7cccc5c67)cc43)[C@@H]2C)cc1
• InChI: InChI=1S/C44H50N2O5Si/c1-28(2)11-8-12-29(3)23-25-45-37-22-17-32(46-38-16-10-14-31-13-9-15-35(40(31)38)42(46)48)27-36(37)44(43(45)49)30(4)41(39(51-44)24-26-47)52(6,7)34-20-18-33(50-5)19-21-34/h9-11,13-23,27,30,39,41,47H,8,12,24-26H2,1-7H3/b29-23+/t30-,39+,41-,44+/m1/s1
• InChIKey: JWPWIVXLCMBOMU-MYIIOEHKSA-N
• XLogP: 8.78
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.98
LogP ≤ 5	8.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-oxobenzo[cd]indol-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-oxobenzo[cd]indol-1-yl)spiro[indole-3,2'-oxolane]-2-one (CID 23844569) 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-oxobenzo[cd]indol-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-oxobenzo[cd]indol-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-oxobenzo[cd]indol-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(N5C(=O)c6cccc7cccc5c67)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-oxobenzo[cd]indol-1-yl)spiro[indole-3,2'-oxolane]-2-one?

The InChIKey is JWPWIVXLCMBOMU-MYIIOEHKSA-N. The full InChI is InChI=1S/C44H50N2O5Si/c1-28(2)11-8-12-29(3)23-25-45-37-22-17-32(46-38-16-10-14-31-13-9-15-35(40(31)38)42(46)48)27-36(37)44(43(45)49)30(4)41(39(51-44)24-26-47)52(6,7)34-20-18-33(50-5)19-21-34/h9-11,13-23,27,30,39,41,47H,8,12,24-26H2,1-7H3/b29-23+/t30-,39+,41-,44+/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-oxobenzo[cd]indol-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-oxobenzo[cd]indol-1-yl)spiro[indole-3,2'-oxolane]-2-one has a molecular weight of 714.98 g/mol, XLogP of 8.78, 11 rotatable bonds, 1 hydrogen bond donors, and 5 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-oxobenzo[cd]indol-1-yl)spiro[indole-3,2'-oxolane]-2-one is sourced from PubChem (CID 23844569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).