1-[4-[2-[(2R,3S,4R,5S)-4-[hydroxy(dimethyl)silyl]-5-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]azocan-2-one

C34H48N4O4Si — CID 23759635

About 1-[4-[2-[(2R,3S,4R,5S)-4-[hydroxy(dimethyl)silyl]-5-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]azocan-2-one

1-[4-[2-[(2R,3S,4R,5S)-4-[hydroxy(dimethyl)silyl]-5-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]azocan-2-one (PubChem CID 23759635) has the molecular formula C34H48N4O4Si and a molecular weight of 604.87 g/mol. Its IUPAC name is 1-[4-[2-[(2R,3S,4R,5S)-4-[hydroxy(dimethyl)silyl]-5-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]azocan-2-one.

Molecular Properties

• Compound Name: 1-[4-[2-[(2R,3S,4R,5S)-4-[hydroxy(dimethyl)silyl]-5-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]azocan-2-one
• PubChem CID: 23759635
• Molecular Formula: C34H48N4O4Si
• Molecular Weight: 604.87 g/mol
• Exact Mass: 604.34
• IUPAC Name: 1-[4-[2-[(2R,3S,4R,5S)-4-[hydroxy(dimethyl)silyl]-5-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]azocan-2-one
• SMILES: C[C@@H]1[C@@H]([Si](C)(C)O)[C@H](CCn2cc(C(CO)c3ccccc3)nn2)O[C@@H]1CCc1ccc(N2CCCCCCC2=O)cc1
• InChI: InChI=1S/C34H48N4O4Si/c1-25-31(19-16-26-14-17-28(18-15-26)38-21-10-5-4-9-13-33(38)40)42-32(34(25)43(2,3)41)20-22-37-23-30(35-36-37)29(24-39)27-11-7-6-8-12-27/h6-8,11-12,14-15,17-18,23,25,29,31-32,34,39,41H,4-5,9-10,13,16,19-22,24H2,1-3H3/t25-,29?,31+,32-,34+/m0/s1
• InChIKey: XJWGDYILQRIKJJ-SMRHFXSNSA-N
• XLogP: 5.69
• TPSA: 100.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.87
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[(2R,3S,4R,5S)-4-[hydroxy(dimethyl)silyl]-5-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]azocan-2-one?

The IUPAC name of 1-[4-[2-[(2R,3S,4R,5S)-4-[hydroxy(dimethyl)silyl]-5-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]azocan-2-one (CID 23759635) is 1-[4-[2-[(2R,3S,4R,5S)-4-[hydroxy(dimethyl)silyl]-5-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]azocan-2-one.

What is the SMILES notation for 1-[4-[2-[(2R,3S,4R,5S)-4-[hydroxy(dimethyl)silyl]-5-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]azocan-2-one?

The canonical SMILES for 1-[4-[2-[(2R,3S,4R,5S)-4-[hydroxy(dimethyl)silyl]-5-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]azocan-2-one is C[C@@H]1[C@@H]([Si](C)(C)O)[C@H](CCn2cc(C(CO)c3ccccc3)nn2)O[C@@H]1CCc1ccc(N2CCCCCCC2=O)cc1.

What is the InChIKey of 1-[4-[2-[(2R,3S,4R,5S)-4-[hydroxy(dimethyl)silyl]-5-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]azocan-2-one?

The InChIKey is XJWGDYILQRIKJJ-SMRHFXSNSA-N. The full InChI is InChI=1S/C34H48N4O4Si/c1-25-31(19-16-26-14-17-28(18-15-26)38-21-10-5-4-9-13-33(38)40)42-32(34(25)43(2,3)41)20-22-37-23-30(35-36-37)29(24-39)27-11-7-6-8-12-27/h6-8,11-12,14-15,17-18,23,25,29,31-32,34,39,41H,4-5,9-10,13,16,19-22,24H2,1-3H3/t25-,29?,31+,32-,34+/m0/s1.

What are the key properties of 1-[4-[2-[(2R,3S,4R,5S)-4-[hydroxy(dimethyl)silyl]-5-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]azocan-2-one?

1-[4-[2-[(2R,3S,4R,5S)-4-[hydroxy(dimethyl)silyl]-5-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]azocan-2-one has a molecular weight of 604.87 g/mol, XLogP of 5.69, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[(2R,3S,4R,5S)-4-[hydroxy(dimethyl)silyl]-5-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]azocan-2-one is sourced from PubChem (CID 23759635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).