[3-[4-[tert-butyl(dimethyl)silyl]oxy-4-(cyclopenten-1-yl)butyl]-5-oxo-2H-pyran-2-yl] acetate

C22H36O5Si — CID 154706950

IUPAC[3-[4-[tert-butyl(dimethyl)silyl]oxy-4-(cyclopenten-1-yl)butyl]-5-oxo-2H-pyran-2-yl] acetate
SMILESCC(=O)OC1OCC(=O)C=C1CCCC(O[Si](C)(C)C(C)(C)C)C1=CCCC1
InChIInChI=1S/C22H36O5Si/c1-16(23)26-21-18(14-19(24)15-25-21)12-9-13-20(17-10-7-8-11-17)27-28(5,6)22(2,3)4/h10,14,20-21H,7-9,11-13,15H2,1-6H3
InChIKeyOHCULPBTGIRXFX-UHFFFAOYSA-N
MW408.61 g/mol
LogP5.07
Rot. Bonds8

About [3-[4-[tert-butyl(dimethyl)silyl]oxy-4-(cyclopenten-1-yl)butyl]-5-oxo-2H-pyran-2-yl] acetate

[3-[4-[tert-butyl(dimethyl)silyl]oxy-4-(cyclopenten-1-yl)butyl]-5-oxo-2H-pyran-2-yl] acetate (PubChem CID 154706950) has the molecular formula C22H36O5Si and a molecular weight of 408.61 g/mol. Its IUPAC name is [3-[4-[tert-butyl(dimethyl)silyl]oxy-4-(cyclopenten-1-yl)butyl]-5-oxo-2H-pyran-2-yl] acetate.

Molecular Properties

Compound Name[3-[4-[tert-butyl(dimethyl)silyl]oxy-4-(cyclopenten-1-yl)butyl]-5-oxo-2H-pyran-2-yl] acetate
PubChem CID154706950
Molecular FormulaC22H36O5Si
Molecular Weight408.61 g/mol
Exact Mass408.23
IUPAC Name[3-[4-[tert-butyl(dimethyl)silyl]oxy-4-(cyclopenten-1-yl)butyl]-5-oxo-2H-pyran-2-yl] acetate
SMILESCC(=O)OC1OCC(=O)C=C1CCCC(O[Si](C)(C)C(C)(C)C)C1=CCCC1
InChIInChI=1S/C22H36O5Si/c1-16(23)26-21-18(14-19(24)15-25-21)12-9-13-20(17-10-7-8-11-17)27-28(5,6)22(2,3)4/h10,14,20-21H,7-9,11-13,15H2,1-6H3
InChIKeyOHCULPBTGIRXFX-UHFFFAOYSA-N
XLogP5.07
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.61
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2E,5S,7S,8E,11S,13S,15R)-Ethyl 13-(tert-butyldimethylsilyloxy)-11,15-di(methoxymethoxy)-3-methyl-5,7-[(S)-methylmethylenedioxy]hexadeca-2,8-dienate
CID 56946978
(2E,5S,7S,8Z,11S,13S,15R)-Ethyl 13-(tert-butyldimethylsilyloxy)-11,15-di(methoxymethoxy)-3-methyl-5,7-[(S)-methylmethylenedioxy]hexadeca-2,8-dienate
CID 56946986
(1R,3Z,7S,9E,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
CID 59027069
(1R,7S,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
CID 90730663
(1R,7S,9E,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
CID 159458320
(2R,6S)-2-[(2R)-7-[tert-butyl(dimethyl)silyl]oxyheptan-2-yl]oxy-6-methyl-2H-pyran-5-one
CID 11646124
1-(5-oxo-2-triethylsilyloxy-2H-furan-3-yl)nonyl acetate
CID 15723412
1-(5-oxo-2-triethylsilyloxy-2H-furan-3-yl)tridecyl acetate
CID 15723413
1-[2-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2H-furan-3-yl]tridecyl acetate
CID 15723414
ethyl (E,4S,11R)-11-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)dodec-2-enoate
CID 101518151
1-(5-oxo-2-triethylsilyloxy-2H-furan-3-yl)pentyl acetate
CID 101614671
1-(5-oxo-2-triethylsilyloxy-2H-furan-3-yl)undecyl acetate
CID 101614672

Frequently Asked Questions

What is the IUPAC name of [3-[4-[tert-butyl(dimethyl)silyl]oxy-4-(cyclopenten-1-yl)butyl]-5-oxo-2H-pyran-2-yl] acetate?
The IUPAC name of [3-[4-[tert-butyl(dimethyl)silyl]oxy-4-(cyclopenten-1-yl)butyl]-5-oxo-2H-pyran-2-yl] acetate (CID 154706950) is [3-[4-[tert-butyl(dimethyl)silyl]oxy-4-(cyclopenten-1-yl)butyl]-5-oxo-2H-pyran-2-yl] acetate.
What is the SMILES notation for [3-[4-[tert-butyl(dimethyl)silyl]oxy-4-(cyclopenten-1-yl)butyl]-5-oxo-2H-pyran-2-yl] acetate?
The canonical SMILES for [3-[4-[tert-butyl(dimethyl)silyl]oxy-4-(cyclopenten-1-yl)butyl]-5-oxo-2H-pyran-2-yl] acetate is CC(=O)OC1OCC(=O)C=C1CCCC(O[Si](C)(C)C(C)(C)C)C1=CCCC1.
What is the InChIKey of [3-[4-[tert-butyl(dimethyl)silyl]oxy-4-(cyclopenten-1-yl)butyl]-5-oxo-2H-pyran-2-yl] acetate?
The InChIKey is OHCULPBTGIRXFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O5Si/c1-16(23)26-21-18(14-19(24)15-25-21)12-9-13-20(17-10-7-8-11-17)27-28(5,6)22(2,3)4/h10,14,20-21H,7-9,11-13,15H2,1-6H3.
What are the key properties of [3-[4-[tert-butyl(dimethyl)silyl]oxy-4-(cyclopenten-1-yl)butyl]-5-oxo-2H-pyran-2-yl] acetate?
[3-[4-[tert-butyl(dimethyl)silyl]oxy-4-(cyclopenten-1-yl)butyl]-5-oxo-2H-pyran-2-yl] acetate has a molecular weight of 408.61 g/mol, XLogP of 5.07, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[tert-butyl(dimethyl)silyl]oxy-4-(cyclopenten-1-yl)butyl]-5-oxo-2H-pyran-2-yl] acetate is sourced from PubChem (CID 154706950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).