trans-(1R,2S)-1-[6-[tert-butyl(dimethyl)silyl]oxyhex-1-ynyl]-2-(5,5-dimethoxypentyl)cyclopentan-1-ol

C24H46O4Si — CID 46932966

IUPACtrans-(1R,2S)-1-[6-[tert-butyl(dimethyl)silyl]oxyhex-1-ynyl]-2-(5,5-dimethoxypentyl)cyclopentan-1-ol
SMILESCOC(CCCC[C@H]1CCC[C@]1(O)C#CCCCCO[Si](C)(C)C(C)(C)C)OC
InChIInChI=1S/C24H46O4Si/c1-23(2,3)29(6,7)28-20-13-9-8-12-18-24(25)19-14-16-21(24)15-10-11-17-22(26-4)27-5/h21-22,25H,8-11,13-17,19-20H2,1-7H3/t21-,24+/m0/s1
InChIKeyKHVBDUDXFWVTEV-XUZZJYLKSA-N
MW426.71 g/mol
LogP5.89
Rot. Bonds12

About trans-(1R,2S)-1-[6-[tert-butyl(dimethyl)silyl]oxyhex-1-ynyl]-2-(5,5-dimethoxypentyl)cyclopentan-1-ol

trans-(1R,2S)-1-[6-[tert-butyl(dimethyl)silyl]oxyhex-1-ynyl]-2-(5,5-dimethoxypentyl)cyclopentan-1-ol (PubChem CID 46932966) has the molecular formula C24H46O4Si and a molecular weight of 426.71 g/mol. Its IUPAC name is trans-(1R,2S)-1-[6-[tert-butyl(dimethyl)silyl]oxyhex-1-ynyl]-2-(5,5-dimethoxypentyl)cyclopentan-1-ol.

Molecular Properties

Compound Nametrans-(1R,2S)-1-[6-[tert-butyl(dimethyl)silyl]oxyhex-1-ynyl]-2-(5,5-dimethoxypentyl)cyclopentan-1-ol
PubChem CID46932966
Molecular FormulaC24H46O4Si
Molecular Weight426.71 g/mol
Exact Mass426.32
IUPAC Nametrans-(1R,2S)-1-[6-[tert-butyl(dimethyl)silyl]oxyhex-1-ynyl]-2-(5,5-dimethoxypentyl)cyclopentan-1-ol
SMILESCOC(CCCC[C@H]1CCC[C@]1(O)C#CCCCCO[Si](C)(C)C(C)(C)C)OC
InChIInChI=1S/C24H46O4Si/c1-23(2,3)29(6,7)28-20-13-9-8-12-18-24(25)19-14-16-21(24)15-10-11-17-22(26-4)27-5/h21-22,25H,8-11,13-17,19-20H2,1-7H3/t21-,24+/m0/s1
InChIKeyKHVBDUDXFWVTEV-XUZZJYLKSA-N
XLogP5.89
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.71
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-1-[6-[tert-butyl(dimethyl)silyl]oxyhex-1-ynyl]-2-(5,5-dimethoxypentyl)cyclopentan-1-ol?
The IUPAC name of trans-(1R,2S)-1-[6-[tert-butyl(dimethyl)silyl]oxyhex-1-ynyl]-2-(5,5-dimethoxypentyl)cyclopentan-1-ol (CID 46932966) is trans-(1R,2S)-1-[6-[tert-butyl(dimethyl)silyl]oxyhex-1-ynyl]-2-(5,5-dimethoxypentyl)cyclopentan-1-ol.
What is the SMILES notation for trans-(1R,2S)-1-[6-[tert-butyl(dimethyl)silyl]oxyhex-1-ynyl]-2-(5,5-dimethoxypentyl)cyclopentan-1-ol?
The canonical SMILES for trans-(1R,2S)-1-[6-[tert-butyl(dimethyl)silyl]oxyhex-1-ynyl]-2-(5,5-dimethoxypentyl)cyclopentan-1-ol is COC(CCCC[C@H]1CCC[C@]1(O)C#CCCCCO[Si](C)(C)C(C)(C)C)OC.
What is the InChIKey of trans-(1R,2S)-1-[6-[tert-butyl(dimethyl)silyl]oxyhex-1-ynyl]-2-(5,5-dimethoxypentyl)cyclopentan-1-ol?
The InChIKey is KHVBDUDXFWVTEV-XUZZJYLKSA-N. The full InChI is InChI=1S/C24H46O4Si/c1-23(2,3)29(6,7)28-20-13-9-8-12-18-24(25)19-14-16-21(24)15-10-11-17-22(26-4)27-5/h21-22,25H,8-11,13-17,19-20H2,1-7H3/t21-,24+/m0/s1.
What are the key properties of trans-(1R,2S)-1-[6-[tert-butyl(dimethyl)silyl]oxyhex-1-ynyl]-2-(5,5-dimethoxypentyl)cyclopentan-1-ol?
trans-(1R,2S)-1-[6-[tert-butyl(dimethyl)silyl]oxyhex-1-ynyl]-2-(5,5-dimethoxypentyl)cyclopentan-1-ol has a molecular weight of 426.71 g/mol, XLogP of 5.89, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-1-[6-[tert-butyl(dimethyl)silyl]oxyhex-1-ynyl]-2-(5,5-dimethoxypentyl)cyclopentan-1-ol is sourced from PubChem (CID 46932966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).