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

C30H44FN3O4Si — CID 23928561

About (3S,3'S,4'R,5'S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-3'-methyl-5-(2-oxopiperazin-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-hydroxyethyl)-3'-methyl-5-(2-oxopiperazin-1-yl)spiro[indole-3,2'-oxolane]-2-one (PubChem CID 23928561) has the molecular formula C30H44FN3O4Si and a molecular weight of 557.78 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-hydroxyethyl)-3'-methyl-5-(2-oxopiperazin-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-hydroxyethyl)-3'-methyl-5-(2-oxopiperazin-1-yl)spiro[indole-3,2'-oxolane]-2-one
• PubChem CID: 23928561
• Molecular Formula: C30H44FN3O4Si
• Molecular Weight: 557.78 g/mol
• Exact Mass: 557.31
• IUPAC Name: (3S,3'S,4'R,5'S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-3'-methyl-5-(2-oxopiperazin-1-yl)spiro[indole-3,2'-oxolane]-2-one
• SMILES: CC(C)=CCC/C(C)=C/CN1C(=O)[C@@]2(O[C@@H](CCO)[C@H]([Si](C)(C)F)[C@H]2C)c2cc(N3CCNCC3=O)ccc21
• InChI: InChI=1S/C30H44FN3O4Si/c1-20(2)8-7-9-21(3)12-15-34-25-11-10-23(33-16-14-32-19-27(33)36)18-24(25)30(29(34)37)22(4)28(39(5,6)31)26(38-30)13-17-35/h8,10-12,18,22,26,28,32,35H,7,9,13-17,19H2,1-6H3/b21-12+/t22-,26+,28-,30+/m1/s1
• InChIKey: IXKFUHPQZXZGQR-QQGRYWOOSA-N
• XLogP: 4.82
• TPSA: 82.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.78
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
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 (3S,3'S,4'R,5'S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-3'-methyl-5-(2-oxopiperazin-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-hydroxyethyl)-3'-methyl-5-(2-oxopiperazin-1-yl)spiro[indole-3,2'-oxolane]-2-one (CID 23928561) is (3S,3'S,4'R,5'S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-3'-methyl-5-(2-oxopiperazin-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-hydroxyethyl)-3'-methyl-5-(2-oxopiperazin-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-hydroxyethyl)-3'-methyl-5-(2-oxopiperazin-1-yl)spiro[indole-3,2'-oxolane]-2-one is CC(C)=CCC/C(C)=C/CN1C(=O)[C@@]2(O[C@@H](CCO)[C@H]([Si](C)(C)F)[C@H]2C)c2cc(N3CCNCC3=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-hydroxyethyl)-3'-methyl-5-(2-oxopiperazin-1-yl)spiro[indole-3,2'-oxolane]-2-one?

The InChIKey is IXKFUHPQZXZGQR-QQGRYWOOSA-N. The full InChI is InChI=1S/C30H44FN3O4Si/c1-20(2)8-7-9-21(3)12-15-34-25-11-10-23(33-16-14-32-19-27(33)36)18-24(25)30(29(34)37)22(4)28(39(5,6)31)26(38-30)13-17-35/h8,10-12,18,22,26,28,32,35H,7,9,13-17,19H2,1-6H3/b21-12+/t22-,26+,28-,30+/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-hydroxyethyl)-3'-methyl-5-(2-oxopiperazin-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-hydroxyethyl)-3'-methyl-5-(2-oxopiperazin-1-yl)spiro[indole-3,2'-oxolane]-2-one has a molecular weight of 557.78 g/mol, XLogP of 4.82, 9 rotatable bonds, 2 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]-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-3'-methyl-5-(2-oxopiperazin-1-yl)spiro[indole-3,2'-oxolane]-2-one is sourced from PubChem (CID 23928561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).