(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-5-methoxy-1,3'-dimethylspiro[indole-3,2'-oxolane]-2-one

C28H35FN4O4Si — CID 23956408

About (3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-5-methoxy-1,3'-dimethylspiro[indole-3,2'-oxolane]-2-one

(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-5-methoxy-1,3'-dimethylspiro[indole-3,2'-oxolane]-2-one (PubChem CID 23956408) has the molecular formula C28H35FN4O4Si and a molecular weight of 538.70 g/mol. Its IUPAC name is (3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-5-methoxy-1,3'-dimethylspiro[indole-3,2'-oxolane]-2-one.

Molecular Properties

• Compound Name: (3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-5-methoxy-1,3'-dimethylspiro[indole-3,2'-oxolane]-2-one
• PubChem CID: 23956408
• Molecular Formula: C28H35FN4O4Si
• Molecular Weight: 538.70 g/mol
• Exact Mass: 538.24
• IUPAC Name: (3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-5-methoxy-1,3'-dimethylspiro[indole-3,2'-oxolane]-2-one
• SMILES: COc1ccc2c(c1)[C@]1(O[C@@H](CCn3cc(C(CO)c4ccccc4)nn3)[C@H]([Si](C)(C)F)[C@H]1C)C(=O)N2C
• InChI: InChI=1S/C28H35FN4O4Si/c1-18-26(38(4,5)29)25(37-28(18)22-15-20(36-3)11-12-24(22)32(2)27(28)35)13-14-33-16-23(30-31-33)21(17-34)19-9-7-6-8-10-19/h6-12,15-16,18,21,25-26,34H,13-14,17H2,1-5H3/t18-,21?,25+,26-,28+/m1/s1
• InChIKey: BGCXNHKNLKUGLC-BHQXKIEZSA-N
• XLogP: 4.25
• TPSA: 89.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.70
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', '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)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-5-methoxy-1,3'-dimethylspiro[indole-3,2'-oxolane]-2-one?

The IUPAC name of (3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-5-methoxy-1,3'-dimethylspiro[indole-3,2'-oxolane]-2-one (CID 23956408) is (3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-5-methoxy-1,3'-dimethylspiro[indole-3,2'-oxolane]-2-one.

What is the SMILES notation for (3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-5-methoxy-1,3'-dimethylspiro[indole-3,2'-oxolane]-2-one?

The canonical SMILES for (3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-5-methoxy-1,3'-dimethylspiro[indole-3,2'-oxolane]-2-one is COc1ccc2c(c1)[C@]1(O[C@@H](CCn3cc(C(CO)c4ccccc4)nn3)[C@H]([Si](C)(C)F)[C@H]1C)C(=O)N2C.

What is the InChIKey of (3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-5-methoxy-1,3'-dimethylspiro[indole-3,2'-oxolane]-2-one?

The InChIKey is BGCXNHKNLKUGLC-BHQXKIEZSA-N. The full InChI is InChI=1S/C28H35FN4O4Si/c1-18-26(38(4,5)29)25(37-28(18)22-15-20(36-3)11-12-24(22)32(2)27(28)35)13-14-33-16-23(30-31-33)21(17-34)19-9-7-6-8-10-19/h6-12,15-16,18,21,25-26,34H,13-14,17H2,1-5H3/t18-,21?,25+,26-,28+/m1/s1.

What are the key properties of (3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-5-methoxy-1,3'-dimethylspiro[indole-3,2'-oxolane]-2-one?

(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-5-methoxy-1,3'-dimethylspiro[indole-3,2'-oxolane]-2-one has a molecular weight of 538.70 g/mol, XLogP of 4.25, 8 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)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-5-methoxy-1,3'-dimethylspiro[indole-3,2'-oxolane]-2-one is sourced from PubChem (CID 23956408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).