(3R,3'R,4'S,5'R)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-5-(2-oxopyrrolidin-1-yl)spiro[indole-3,2'-oxolane]-2-one

C40H52FN3O5Si — CID 23757534

About (3R,3'R,4'S,5'R)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-5-(2-oxopyrrolidin-1-yl)spiro[indole-3,2'-oxolane]-2-one

(3R,3'R,4'S,5'R)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-5-(2-oxopyrrolidin-1-yl)spiro[indole-3,2'-oxolane]-2-one (PubChem CID 23757534) has the molecular formula C40H52FN3O5Si and a molecular weight of 701.96 g/mol. Its IUPAC name is (3R,3'R,4'S,5'R)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-5-(2-oxopyrrolidin-1-yl)spiro[indole-3,2'-oxolane]-2-one.

Molecular Properties

• Compound Name: (3R,3'R,4'S,5'R)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-5-(2-oxopyrrolidin-1-yl)spiro[indole-3,2'-oxolane]-2-one
• PubChem CID: 23757534
• Molecular Formula: C40H52FN3O5Si
• Molecular Weight: 701.96 g/mol
• Exact Mass: 701.37
• IUPAC Name: (3R,3'R,4'S,5'R)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-5-(2-oxopyrrolidin-1-yl)spiro[indole-3,2'-oxolane]-2-one
• SMILES: CC(C)=CCC/C(C)=C/CN1C(=O)[C@]2(O[C@H](CC(=O)N3Cc4ccccc4C[C@H]3CO)[C@@H]([Si](C)(C)F)[C@@H]2C)c2cc(N3CCCC3=O)ccc21
• InChI: InChI=1S/C40H52FN3O5Si/c1-26(2)11-9-12-27(3)18-20-43-34-17-16-31(42-19-10-15-36(42)46)22-33(34)40(39(43)48)28(4)38(50(5,6)41)35(49-40)23-37(47)44-24-30-14-8-7-13-29(30)21-32(44)25-45/h7-8,11,13-14,16-18,22,28,32,35,38,45H,9-10,12,15,19-21,23-25H2,1-6H3/b27-18+/t28-,32-,35+,38-,40+/m0/s1
• InChIKey: GUWUFAIFADNYAX-FMFRZMJZSA-N
• XLogP: 6.96
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.96
LogP ≤ 5	6.96
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'}, {'alert_name': 'silicon_halogen', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,3'R,4'S,5'R)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-5-(2-oxopyrrolidin-1-yl)spiro[indole-3,2'-oxolane]-2-one?

The IUPAC name of (3R,3'R,4'S,5'R)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-5-(2-oxopyrrolidin-1-yl)spiro[indole-3,2'-oxolane]-2-one (CID 23757534) is (3R,3'R,4'S,5'R)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-5-(2-oxopyrrolidin-1-yl)spiro[indole-3,2'-oxolane]-2-one.

What is the SMILES notation for (3R,3'R,4'S,5'R)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-5-(2-oxopyrrolidin-1-yl)spiro[indole-3,2'-oxolane]-2-one?

The canonical SMILES for (3R,3'R,4'S,5'R)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-5-(2-oxopyrrolidin-1-yl)spiro[indole-3,2'-oxolane]-2-one is CC(C)=CCC/C(C)=C/CN1C(=O)[C@]2(O[C@H](CC(=O)N3Cc4ccccc4C[C@H]3CO)[C@@H]([Si](C)(C)F)[C@@H]2C)c2cc(N3CCCC3=O)ccc21.

What is the InChIKey of (3R,3'R,4'S,5'R)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-5-(2-oxopyrrolidin-1-yl)spiro[indole-3,2'-oxolane]-2-one?

The InChIKey is GUWUFAIFADNYAX-FMFRZMJZSA-N. The full InChI is InChI=1S/C40H52FN3O5Si/c1-26(2)11-9-12-27(3)18-20-43-34-17-16-31(42-19-10-15-36(42)46)22-33(34)40(39(43)48)28(4)38(50(5,6)41)35(49-40)23-37(47)44-24-30-14-8-7-13-29(30)21-32(44)25-45/h7-8,11,13-14,16-18,22,28,32,35,38,45H,9-10,12,15,19-21,23-25H2,1-6H3/b27-18+/t28-,32-,35+,38-,40+/m0/s1.

What are the key properties of (3R,3'R,4'S,5'R)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-5-(2-oxopyrrolidin-1-yl)spiro[indole-3,2'-oxolane]-2-one?

(3R,3'R,4'S,5'R)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-5-(2-oxopyrrolidin-1-yl)spiro[indole-3,2'-oxolane]-2-one has a molecular weight of 701.96 g/mol, XLogP of 6.96, 10 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)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-5-(2-oxopyrrolidin-1-yl)spiro[indole-3,2'-oxolane]-2-one is sourced from PubChem (CID 23757534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).