(3S,3'S,4'R,5'S)-5-chloro-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one

C43H53ClN2O5Si — CID 23787251

About (3S,3'S,4'R,5'S)-5-chloro-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one

(3S,3'S,4'R,5'S)-5-chloro-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one (PubChem CID 23787251) has the molecular formula C43H53ClN2O5Si and a molecular weight of 741.44 g/mol. Its IUPAC name is (3S,3'S,4'R,5'S)-5-chloro-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one.

Molecular Properties

• Compound Name: (3S,3'S,4'R,5'S)-5-chloro-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one
• PubChem CID: 23787251
• Molecular Formula: C43H53ClN2O5Si
• Molecular Weight: 741.44 g/mol
• Exact Mass: 740.34
• IUPAC Name: (3S,3'S,4'R,5'S)-5-chloro-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one
• SMILES: COc1ccc([Si](C)(C)[C@H]2[C@H](CC(=O)N3Cc4ccccc4C[C@H]3CO)O[C@@]3(C(=O)N(C/C=C(\C)CCC=C(C)C)c4ccc(Cl)cc43)[C@@H]2C)cc1
• InChI: InChI=1S/C43H53ClN2O5Si/c1-28(2)11-10-12-29(3)21-22-45-38-20-15-33(44)24-37(38)43(42(45)49)30(4)41(52(6,7)36-18-16-35(50-5)17-19-36)39(51-43)25-40(48)46-26-32-14-9-8-13-31(32)23-34(46)27-47/h8-9,11,13-21,24,30,34,39,41,47H,10,12,22-23,25-27H2,1-7H3/b29-21+/t30-,34+,39+,41-,43+/m1/s1
• InChIKey: AMAHZZRHQQXQDW-VBGOJPGNSA-N
• XLogP: 7.94
• 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	741.44
LogP ≤ 5	7.94
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)-5-chloro-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one?

The IUPAC name of (3S,3'S,4'R,5'S)-5-chloro-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one (CID 23787251) is (3S,3'S,4'R,5'S)-5-chloro-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one.

What is the SMILES notation for (3S,3'S,4'R,5'S)-5-chloro-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one?

The canonical SMILES for (3S,3'S,4'R,5'S)-5-chloro-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one is COc1ccc([Si](C)(C)[C@H]2[C@H](CC(=O)N3Cc4ccccc4C[C@H]3CO)O[C@@]3(C(=O)N(C/C=C(\C)CCC=C(C)C)c4ccc(Cl)cc43)[C@@H]2C)cc1.

What is the InChIKey of (3S,3'S,4'R,5'S)-5-chloro-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one?

The InChIKey is AMAHZZRHQQXQDW-VBGOJPGNSA-N. The full InChI is InChI=1S/C43H53ClN2O5Si/c1-28(2)11-10-12-29(3)21-22-45-38-20-15-33(44)24-37(38)43(42(45)49)30(4)41(52(6,7)36-18-16-35(50-5)17-19-36)39(51-43)25-40(48)46-26-32-14-9-8-13-31(32)23-34(46)27-47/h8-9,11,13-21,24,30,34,39,41,47H,10,12,22-23,25-27H2,1-7H3/b29-21+/t30-,34+,39+,41-,43+/m1/s1.

What are the key properties of (3S,3'S,4'R,5'S)-5-chloro-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one?

(3S,3'S,4'R,5'S)-5-chloro-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one has a molecular weight of 741.44 g/mol, XLogP of 7.94, 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)-5-chloro-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one is sourced from PubChem (CID 23787251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).