3-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-1-methyl-5-triethylsilyloxycyclopent-2-en-1-yl]propan-1-ol

C30H60O3Si2 — CID 18636586

About 3-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-1-methyl-5-triethylsilyloxycyclopent-2-en-1-yl]propan-1-ol

3-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-1-methyl-5-triethylsilyloxycyclopent-2-en-1-yl]propan-1-ol (PubChem CID 18636586) has the molecular formula C30H60O3Si2 and a molecular weight of 524.98 g/mol. Its IUPAC name is 3-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-1-methyl-5-triethylsilyloxycyclopent-2-en-1-yl]propan-1-ol.

Molecular Properties

• Compound Name: 3-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-1-methyl-5-triethylsilyloxycyclopent-2-en-1-yl]propan-1-ol
• PubChem CID: 18636586
• Molecular Formula: C30H60O3Si2
• Molecular Weight: 524.98 g/mol
• Exact Mass: 524.41
• IUPAC Name: 3-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-1-methyl-5-triethylsilyloxycyclopent-2-en-1-yl]propan-1-ol
• SMILES: CC[Si](CC)(CC)O[C@H]1CC=C(CCC(O[Si](C)(C)C(C)(C)C)C2CCCCC2)[C@@]1(C)CCCO
• InChI: InChI=1S/C30H60O3Si2/c1-10-35(11-2,12-3)33-28-22-20-26(30(28,7)23-16-24-31)19-21-27(25-17-14-13-15-18-25)32-34(8,9)29(4,5)6/h20,25,27-28,31H,10-19,21-24H2,1-9H3/t27?,28-,30+/m0/s1
• InChIKey: ITHSQASPUIOABG-BZMMJGTGSA-N
• XLogP: 9.24
• TPSA: 38.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.98
LogP ≤ 5	9.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-1-methyl-5-triethylsilyloxycyclopent-2-en-1-yl]propan-1-ol?

The IUPAC name of 3-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-1-methyl-5-triethylsilyloxycyclopent-2-en-1-yl]propan-1-ol (CID 18636586) is 3-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-1-methyl-5-triethylsilyloxycyclopent-2-en-1-yl]propan-1-ol.

What is the SMILES notation for 3-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-1-methyl-5-triethylsilyloxycyclopent-2-en-1-yl]propan-1-ol?

The canonical SMILES for 3-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-1-methyl-5-triethylsilyloxycyclopent-2-en-1-yl]propan-1-ol is CC[Si](CC)(CC)O[C@H]1CC=C(CCC(O[Si](C)(C)C(C)(C)C)C2CCCCC2)[C@@]1(C)CCCO.

What is the InChIKey of 3-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-1-methyl-5-triethylsilyloxycyclopent-2-en-1-yl]propan-1-ol?

The InChIKey is ITHSQASPUIOABG-BZMMJGTGSA-N. The full InChI is InChI=1S/C30H60O3Si2/c1-10-35(11-2,12-3)33-28-22-20-26(30(28,7)23-16-24-31)19-21-27(25-17-14-13-15-18-25)32-34(8,9)29(4,5)6/h20,25,27-28,31H,10-19,21-24H2,1-9H3/t27?,28-,30+/m0/s1.

What are the key properties of 3-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-1-methyl-5-triethylsilyloxycyclopent-2-en-1-yl]propan-1-ol?

3-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-1-methyl-5-triethylsilyloxycyclopent-2-en-1-yl]propan-1-ol has a molecular weight of 524.98 g/mol, XLogP of 9.24, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-1-methyl-5-triethylsilyloxycyclopent-2-en-1-yl]propan-1-ol is sourced from PubChem (CID 18636586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).