(3S,3'S,4'R,5'S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-5-(2-oxopiperidin-1-yl)spiro[indole-3,2'-oxolane]-2-one

C35H50FN5O4Si — CID 23900551

About (3S,3'S,4'R,5'S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-5-(2-oxopiperidin-1-yl)spiro[indole-3,2'-oxolane]-2-one

(3S,3'S,4'R,5'S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-5-(2-oxopiperidin-1-yl)spiro[indole-3,2'-oxolane]-2-one (PubChem CID 23900551) has the molecular formula C35H50FN5O4Si and a molecular weight of 651.90 g/mol. Its IUPAC name is (3S,3'S,4'R,5'S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-5-(2-oxopiperidin-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]-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-5-(2-oxopiperidin-1-yl)spiro[indole-3,2'-oxolane]-2-one
• PubChem CID: 23900551
• Molecular Formula: C35H50FN5O4Si
• Molecular Weight: 651.90 g/mol
• Exact Mass: 651.36
• IUPAC Name: (3S,3'S,4'R,5'S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-5-(2-oxopiperidin-1-yl)spiro[indole-3,2'-oxolane]-2-one
• SMILES: CC(C)=CCC/C(C)=C/CN1C(=O)[C@@]2(O[C@@H](CCn3cc(CCO)nn3)[C@H]([Si](C)(C)F)[C@H]2C)c2cc(N3CCCCC3=O)ccc21
• InChI: InChI=1S/C35H50FN5O4Si/c1-24(2)10-9-11-25(3)15-20-41-30-14-13-28(40-18-8-7-12-32(40)43)22-29(30)35(34(41)44)26(4)33(46(5,6)36)31(45-35)16-19-39-23-27(17-21-42)37-38-39/h10,13-15,22-23,26,31,33,42H,7-9,11-12,16-21H2,1-6H3/b25-15+/t26-,31+,33-,35+/m1/s1
• InChIKey: ZKYRZVRLWGNMKR-CAQWFRFQSA-N
• XLogP: 6.23
• TPSA: 100.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.90
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 (3S,3'S,4'R,5'S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-5-(2-oxopiperidin-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]-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-5-(2-oxopiperidin-1-yl)spiro[indole-3,2'-oxolane]-2-one (CID 23900551) is (3S,3'S,4'R,5'S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-5-(2-oxopiperidin-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]-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-5-(2-oxopiperidin-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]-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-5-(2-oxopiperidin-1-yl)spiro[indole-3,2'-oxolane]-2-one is CC(C)=CCC/C(C)=C/CN1C(=O)[C@@]2(O[C@@H](CCn3cc(CCO)nn3)[C@H]([Si](C)(C)F)[C@H]2C)c2cc(N3CCCCC3=O)ccc21.

What is the InChIKey of (3S,3'S,4'R,5'S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-5-(2-oxopiperidin-1-yl)spiro[indole-3,2'-oxolane]-2-one?

The InChIKey is ZKYRZVRLWGNMKR-CAQWFRFQSA-N. The full InChI is InChI=1S/C35H50FN5O4Si/c1-24(2)10-9-11-25(3)15-20-41-30-14-13-28(40-18-8-7-12-32(40)43)22-29(30)35(34(41)44)26(4)33(46(5,6)36)31(45-35)16-19-39-23-27(17-21-42)37-38-39/h10,13-15,22-23,26,31,33,42H,7-9,11-12,16-21H2,1-6H3/b25-15+/t26-,31+,33-,35+/m1/s1.

What are the key properties of (3S,3'S,4'R,5'S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-5-(2-oxopiperidin-1-yl)spiro[indole-3,2'-oxolane]-2-one?

(3S,3'S,4'R,5'S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-5-(2-oxopiperidin-1-yl)spiro[indole-3,2'-oxolane]-2-one has a molecular weight of 651.90 g/mol, XLogP of 6.23, 12 rotatable bonds, 1 hydrogen bond donors, and 7 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]-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-5-(2-oxopiperidin-1-yl)spiro[indole-3,2'-oxolane]-2-one is sourced from PubChem (CID 23900551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).