2-[1-[2-[(2R,3S,4R,5S)-3-[hydroxy(dimethyl)silyl]-5-[2-(4-iodophenyl)ethyl]-4-methyloxolan-2-yl]ethyl]triazol-4-yl]-2-phenylethanol

C27H36IN3O3Si — CID 23957637

About 2-[1-[2-[(2R,3S,4R,5S)-3-[hydroxy(dimethyl)silyl]-5-[2-(4-iodophenyl)ethyl]-4-methyloxolan-2-yl]ethyl]triazol-4-yl]-2-phenylethanol

2-[1-[2-[(2R,3S,4R,5S)-3-[hydroxy(dimethyl)silyl]-5-[2-(4-iodophenyl)ethyl]-4-methyloxolan-2-yl]ethyl]triazol-4-yl]-2-phenylethanol (PubChem CID 23957637) has the molecular formula C27H36IN3O3Si and a molecular weight of 605.59 g/mol. Its IUPAC name is 2-[1-[2-[(2R,3S,4R,5S)-3-[hydroxy(dimethyl)silyl]-5-[2-(4-iodophenyl)ethyl]-4-methyloxolan-2-yl]ethyl]triazol-4-yl]-2-phenylethanol.

Molecular Properties

• Compound Name: 2-[1-[2-[(2R,3S,4R,5S)-3-[hydroxy(dimethyl)silyl]-5-[2-(4-iodophenyl)ethyl]-4-methyloxolan-2-yl]ethyl]triazol-4-yl]-2-phenylethanol
• PubChem CID: 23957637
• Molecular Formula: C27H36IN3O3Si
• Molecular Weight: 605.59 g/mol
• Exact Mass: 605.16
• IUPAC Name: 2-[1-[2-[(2R,3S,4R,5S)-3-[hydroxy(dimethyl)silyl]-5-[2-(4-iodophenyl)ethyl]-4-methyloxolan-2-yl]ethyl]triazol-4-yl]-2-phenylethanol
• SMILES: C[C@H]1[C@H]([Si](C)(C)O)[C@@H](CCn2cc(C(CO)c3ccccc3)nn2)O[C@H]1CCc1ccc(I)cc1
• InChI: InChI=1S/C27H36IN3O3Si/c1-19-25(14-11-20-9-12-22(28)13-10-20)34-26(27(19)35(2,3)33)15-16-31-17-24(29-30-31)23(18-32)21-7-5-4-6-8-21/h4-10,12-13,17,19,23,25-27,32-33H,11,14-16,18H2,1-3H3/t19-,23?,25+,26-,27+/m1/s1
• InChIKey: VEYUQCPFWRMMPG-QRYMHJJQSA-N
• XLogP: 5.00
• TPSA: 80.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.59
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[1-[2-[(2R,3S,4R,5S)-3-[hydroxy(dimethyl)silyl]-5-[2-(4-iodophenyl)ethyl]-4-methyloxolan-2-yl]ethyl]triazol-4-yl]-2-phenylethanol (CID 23957637) is 2-[1-[2-[(2R,3S,4R,5S)-3-[hydroxy(dimethyl)silyl]-5-[2-(4-iodophenyl)ethyl]-4-methyloxolan-2-yl]ethyl]triazol-4-yl]-2-phenylethanol.

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

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

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

The InChIKey is VEYUQCPFWRMMPG-QRYMHJJQSA-N. The full InChI is InChI=1S/C27H36IN3O3Si/c1-19-25(14-11-20-9-12-22(28)13-10-20)34-26(27(19)35(2,3)33)15-16-31-17-24(29-30-31)23(18-32)21-7-5-4-6-8-21/h4-10,12-13,17,19,23,25-27,32-33H,11,14-16,18H2,1-3H3/t19-,23?,25+,26-,27+/m1/s1.

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

2-[1-[2-[(2R,3S,4R,5S)-3-[hydroxy(dimethyl)silyl]-5-[2-(4-iodophenyl)ethyl]-4-methyloxolan-2-yl]ethyl]triazol-4-yl]-2-phenylethanol has a molecular weight of 605.59 g/mol, XLogP of 5.00, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-[(2R,3S,4R,5S)-3-[hydroxy(dimethyl)silyl]-5-[2-(4-iodophenyl)ethyl]-4-methyloxolan-2-yl]ethyl]triazol-4-yl]-2-phenylethanol is sourced from PubChem (CID 23957637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).