(1R)-1-[(3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclopenten-1-yl]-2-(6-iodo-2,3-dimethoxy-4-phenylmethoxyphenyl)ethanol

C34H53IO6Si2 — CID 44557675

About (1R)-1-[(3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclopenten-1-yl]-2-(6-iodo-2,3-dimethoxy-4-phenylmethoxyphenyl)ethanol

(1R)-1-[(3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclopenten-1-yl]-2-(6-iodo-2,3-dimethoxy-4-phenylmethoxyphenyl)ethanol (PubChem CID 44557675) has the molecular formula C34H53IO6Si2 and a molecular weight of 740.87 g/mol. Its IUPAC name is (1R)-1-[(3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclopenten-1-yl]-2-(6-iodo-2,3-dimethoxy-4-phenylmethoxyphenyl)ethanol.

Molecular Properties

• Compound Name: (1R)-1-[(3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclopenten-1-yl]-2-(6-iodo-2,3-dimethoxy-4-phenylmethoxyphenyl)ethanol
• PubChem CID: 44557675
• Molecular Formula: C34H53IO6Si2
• Molecular Weight: 740.87 g/mol
• Exact Mass: 740.24
• IUPAC Name: (1R)-1-[(3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclopenten-1-yl]-2-(6-iodo-2,3-dimethoxy-4-phenylmethoxyphenyl)ethanol
• SMILES: COc1c(OCc2ccccc2)cc(I)c(C[C@@H](O)C2=C[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]2O[Si](C)(C)C(C)(C)C)c1OC
• InChI: InChI=1S/C34H53IO6Si2/c1-33(2,3)42(9,10)40-24-18-26(29(19-24)41-43(11,12)34(4,5)6)28(36)20-25-27(35)21-30(32(38-8)31(25)37-7)39-22-23-16-14-13-15-17-23/h13-18,21,24,28-29,36H,19-20,22H2,1-12H3/t24-,28+,29-/m0/s1
• InChIKey: SUKMIDSUPHRQHL-DOUMQJFESA-N
• XLogP: 8.90
• TPSA: 66.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.87
LogP ≤ 5	8.90
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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclopenten-1-yl]-2-(6-iodo-2,3-dimethoxy-4-phenylmethoxyphenyl)ethanol?

The IUPAC name of (1R)-1-[(3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclopenten-1-yl]-2-(6-iodo-2,3-dimethoxy-4-phenylmethoxyphenyl)ethanol (CID 44557675) is (1R)-1-[(3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclopenten-1-yl]-2-(6-iodo-2,3-dimethoxy-4-phenylmethoxyphenyl)ethanol.

What is the SMILES notation for (1R)-1-[(3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclopenten-1-yl]-2-(6-iodo-2,3-dimethoxy-4-phenylmethoxyphenyl)ethanol?

The canonical SMILES for (1R)-1-[(3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclopenten-1-yl]-2-(6-iodo-2,3-dimethoxy-4-phenylmethoxyphenyl)ethanol is COc1c(OCc2ccccc2)cc(I)c(C[C@@H](O)C2=C[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]2O[Si](C)(C)C(C)(C)C)c1OC.

What is the InChIKey of (1R)-1-[(3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclopenten-1-yl]-2-(6-iodo-2,3-dimethoxy-4-phenylmethoxyphenyl)ethanol?

The InChIKey is SUKMIDSUPHRQHL-DOUMQJFESA-N. The full InChI is InChI=1S/C34H53IO6Si2/c1-33(2,3)42(9,10)40-24-18-26(29(19-24)41-43(11,12)34(4,5)6)28(36)20-25-27(35)21-30(32(38-8)31(25)37-7)39-22-23-16-14-13-15-17-23/h13-18,21,24,28-29,36H,19-20,22H2,1-12H3/t24-,28+,29-/m0/s1.

What are the key properties of (1R)-1-[(3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclopenten-1-yl]-2-(6-iodo-2,3-dimethoxy-4-phenylmethoxyphenyl)ethanol?

(1R)-1-[(3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclopenten-1-yl]-2-(6-iodo-2,3-dimethoxy-4-phenylmethoxyphenyl)ethanol has a molecular weight of 740.87 g/mol, XLogP of 8.90, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-1-[(3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclopenten-1-yl]-2-(6-iodo-2,3-dimethoxy-4-phenylmethoxyphenyl)ethanol is sourced from PubChem (CID 44557675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).