1-[4-[(4R,5R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-ynyl]cyclopenten-1-yl]butylsulfanyl]propan-2-one

C39H74O4SSi3 — CID 11983899

About 1-[4-[(4R,5R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-ynyl]cyclopenten-1-yl]butylsulfanyl]propan-2-one

1-[4-[(4R,5R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-ynyl]cyclopenten-1-yl]butylsulfanyl]propan-2-one (PubChem CID 11983899) has the molecular formula C39H74O4SSi3 and a molecular weight of 723.34 g/mol. Its IUPAC name is 1-[4-[(4R,5R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-ynyl]cyclopenten-1-yl]butylsulfanyl]propan-2-one.

Molecular Properties

• Compound Name: 1-[4-[(4R,5R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-ynyl]cyclopenten-1-yl]butylsulfanyl]propan-2-one
• PubChem CID: 11983899
• Molecular Formula: C39H74O4SSi3
• Molecular Weight: 723.34 g/mol
• Exact Mass: 722.46
• IUPAC Name: 1-[4-[(4R,5R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-ynyl]cyclopenten-1-yl]butylsulfanyl]propan-2-one
• SMILES: CC(=O)CSCCCCC1=C(O[Si](C)(C)C(C)(C)C)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C#C[C@@H](O[Si](C)(C)C(C)(C)C)C1CCCCC1
• InChI: InChI=1S/C39H74O4SSi3/c1-30(40)29-44-27-21-20-24-32-33(25-26-34(31-22-18-17-19-23-31)41-45(11,12)37(2,3)4)36(43-47(15,16)39(8,9)10)28-35(32)42-46(13,14)38(5,6)7/h31,33-34,36H,17-24,27-29H2,1-16H3/t33-,34-,36-/m1/s1
• InChIKey: YBQZUPHDFYSLTE-LHZFNVEGSA-N
• XLogP: 12.14
• TPSA: 44.76 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.34
LogP ≤ 5	12.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4R,5R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-ynyl]cyclopenten-1-yl]butylsulfanyl]propan-2-one?

The IUPAC name of 1-[4-[(4R,5R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-ynyl]cyclopenten-1-yl]butylsulfanyl]propan-2-one (CID 11983899) is 1-[4-[(4R,5R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-ynyl]cyclopenten-1-yl]butylsulfanyl]propan-2-one.

What is the SMILES notation for 1-[4-[(4R,5R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-ynyl]cyclopenten-1-yl]butylsulfanyl]propan-2-one?

The canonical SMILES for 1-[4-[(4R,5R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-ynyl]cyclopenten-1-yl]butylsulfanyl]propan-2-one is CC(=O)CSCCCCC1=C(O[Si](C)(C)C(C)(C)C)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C#C[C@@H](O[Si](C)(C)C(C)(C)C)C1CCCCC1.

What is the InChIKey of 1-[4-[(4R,5R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-ynyl]cyclopenten-1-yl]butylsulfanyl]propan-2-one?

The InChIKey is YBQZUPHDFYSLTE-LHZFNVEGSA-N. The full InChI is InChI=1S/C39H74O4SSi3/c1-30(40)29-44-27-21-20-24-32-33(25-26-34(31-22-18-17-19-23-31)41-45(11,12)37(2,3)4)36(43-47(15,16)39(8,9)10)28-35(32)42-46(13,14)38(5,6)7/h31,33-34,36H,17-24,27-29H2,1-16H3/t33-,34-,36-/m1/s1.

What are the key properties of 1-[4-[(4R,5R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-ynyl]cyclopenten-1-yl]butylsulfanyl]propan-2-one?

1-[4-[(4R,5R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-ynyl]cyclopenten-1-yl]butylsulfanyl]propan-2-one has a molecular weight of 723.34 g/mol, XLogP of 12.14, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(4R,5R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-ynyl]cyclopenten-1-yl]butylsulfanyl]propan-2-one is sourced from PubChem (CID 11983899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).