(3R,3'R,4'S,5'R)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(2-oxoazocan-1-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one

C33H44N2O5Si — CID 23956014

About (3R,3'R,4'S,5'R)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(2-oxoazocan-1-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one

(3R,3'R,4'S,5'R)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(2-oxoazocan-1-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one (PubChem CID 23956014) has the molecular formula C33H44N2O5Si and a molecular weight of 576.81 g/mol. Its IUPAC name is (3R,3'R,4'S,5'R)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(2-oxoazocan-1-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one.

Molecular Properties

• Compound Name: (3R,3'R,4'S,5'R)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(2-oxoazocan-1-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one
• PubChem CID: 23956014
• Molecular Formula: C33H44N2O5Si
• Molecular Weight: 576.81 g/mol
• Exact Mass: 576.30
• IUPAC Name: (3R,3'R,4'S,5'R)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(2-oxoazocan-1-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one
• SMILES: C=CCN1C(=O)[C@]2(O[C@H](CCO)[C@@H]([Si](C)(C)c3ccc(OC)cc3)[C@@H]2C)c2cc(N3CCCCCCC3=O)ccc21
• InChI: InChI=1S/C33H44N2O5Si/c1-6-19-35-28-17-12-24(34-20-10-8-7-9-11-30(34)37)22-27(28)33(32(35)38)23(2)31(29(40-33)18-21-36)41(4,5)26-15-13-25(39-3)14-16-26/h6,12-17,22-23,29,31,36H,1,7-11,18-21H2,2-5H3/t23-,29+,31-,33+/m0/s1
• InChIKey: BMHXFPVROZJISG-FZHAJUINSA-N
• XLogP: 5.12
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.81
LogP ≤ 5	5.12
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 (3R,3'R,4'S,5'R)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(2-oxoazocan-1-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one?

The IUPAC name of (3R,3'R,4'S,5'R)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(2-oxoazocan-1-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one (CID 23956014) is (3R,3'R,4'S,5'R)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(2-oxoazocan-1-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one.

What is the SMILES notation for (3R,3'R,4'S,5'R)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(2-oxoazocan-1-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one?

The canonical SMILES for (3R,3'R,4'S,5'R)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(2-oxoazocan-1-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one is C=CCN1C(=O)[C@]2(O[C@H](CCO)[C@@H]([Si](C)(C)c3ccc(OC)cc3)[C@@H]2C)c2cc(N3CCCCCCC3=O)ccc21.

What is the InChIKey of (3R,3'R,4'S,5'R)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(2-oxoazocan-1-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one?

The InChIKey is BMHXFPVROZJISG-FZHAJUINSA-N. The full InChI is InChI=1S/C33H44N2O5Si/c1-6-19-35-28-17-12-24(34-20-10-8-7-9-11-30(34)37)22-27(28)33(32(35)38)23(2)31(29(40-33)18-21-36)41(4,5)26-15-13-25(39-3)14-16-26/h6,12-17,22-23,29,31,36H,1,7-11,18-21H2,2-5H3/t23-,29+,31-,33+/m0/s1.

What are the key properties of (3R,3'R,4'S,5'R)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(2-oxoazocan-1-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one?

(3R,3'R,4'S,5'R)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(2-oxoazocan-1-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one has a molecular weight of 576.81 g/mol, XLogP of 5.12, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3'R,4'S,5'R)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(2-oxoazocan-1-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one is sourced from PubChem (CID 23956014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).