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

C33H36FIN4O3Si — CID 23845364

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

(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-1-[(4-iodophenyl)methyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one (PubChem CID 23845364) has the molecular formula C33H36FIN4O3Si and a molecular weight of 710.66 g/mol. Its IUPAC name is (3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-1-[(4-iodophenyl)methyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one.

Molecular Properties

• Compound Name: (3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-1-[(4-iodophenyl)methyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one
• PubChem CID: 23845364
• Molecular Formula: C33H36FIN4O3Si
• Molecular Weight: 710.66 g/mol
• Exact Mass: 710.16
• IUPAC Name: (3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-1-[(4-iodophenyl)methyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one
• SMILES: C[C@H]1[C@H]([Si](C)(C)F)[C@@H](CCn2cc(C(CO)c3ccccc3)nn2)O[C@]12C(=O)N(Cc1ccc(I)cc1)c1ccccc12
• InChI: InChI=1S/C33H36FIN4O3Si/c1-22-31(43(2,3)34)30(17-18-38-20-28(36-37-38)26(21-40)24-9-5-4-6-10-24)42-33(22)27-11-7-8-12-29(27)39(32(33)41)19-23-13-15-25(35)16-14-23/h4-16,20,22,26,30-31,40H,17-19,21H2,1-3H3/t22-,26?,30+,31-,33+/m0/s1
• InChIKey: JYKXHLDMJVXHSV-NWOLSMRCSA-N
• XLogP: 6.42
• TPSA: 80.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.66
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-1-[(4-iodophenyl)methyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one?

The IUPAC name of (3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-1-[(4-iodophenyl)methyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one (CID 23845364) is (3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-1-[(4-iodophenyl)methyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one.

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

The canonical SMILES for (3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-1-[(4-iodophenyl)methyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one is C[C@H]1[C@H]([Si](C)(C)F)[C@@H](CCn2cc(C(CO)c3ccccc3)nn2)O[C@]12C(=O)N(Cc1ccc(I)cc1)c1ccccc12.

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

The InChIKey is JYKXHLDMJVXHSV-NWOLSMRCSA-N. The full InChI is InChI=1S/C33H36FIN4O3Si/c1-22-31(43(2,3)34)30(17-18-38-20-28(36-37-38)26(21-40)24-9-5-4-6-10-24)42-33(22)27-11-7-8-12-29(27)39(32(33)41)19-23-13-15-25(35)16-14-23/h4-16,20,22,26,30-31,40H,17-19,21H2,1-3H3/t22-,26?,30+,31-,33+/m0/s1.

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

(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-1-[(4-iodophenyl)methyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one has a molecular weight of 710.66 g/mol, XLogP of 6.42, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-1-[(4-iodophenyl)methyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one is sourced from PubChem (CID 23845364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).