1-(5-oxo-2-triethylsilyloxy-2H-furan-3-yl)nonyl acetate

C21H38O5Si — CID 15723412

IUPAC1-(5-oxo-2-triethylsilyloxy-2H-furan-3-yl)nonyl acetate
SMILESCCCCCCCCC(OC(C)=O)C1=CC(=O)OC1O[Si](CC)(CC)CC
InChIInChI=1S/C21H38O5Si/c1-6-10-11-12-13-14-15-19(24-17(5)22)18-16-20(23)25-21(18)26-27(7-2,8-3)9-4/h16,19,21H,6-15H2,1-5H3
InChIKeyPTMBVBOFAPJRCQ-UHFFFAOYSA-N
MW398.62 g/mol
LogP5.50
Rot. Bonds14

About 1-(5-oxo-2-triethylsilyloxy-2H-furan-3-yl)nonyl acetate

1-(5-oxo-2-triethylsilyloxy-2H-furan-3-yl)nonyl acetate (PubChem CID 15723412) has the molecular formula C21H38O5Si and a molecular weight of 398.62 g/mol. Its IUPAC name is 1-(5-oxo-2-triethylsilyloxy-2H-furan-3-yl)nonyl acetate.

Molecular Properties

Compound Name1-(5-oxo-2-triethylsilyloxy-2H-furan-3-yl)nonyl acetate
PubChem CID15723412
Molecular FormulaC21H38O5Si
Molecular Weight398.62 g/mol
Exact Mass398.25
IUPAC Name1-(5-oxo-2-triethylsilyloxy-2H-furan-3-yl)nonyl acetate
SMILESCCCCCCCCC(OC(C)=O)C1=CC(=O)OC1O[Si](CC)(CC)CC
InChIInChI=1S/C21H38O5Si/c1-6-10-11-12-13-14-15-19(24-17(5)22)18-16-20(23)25-21(18)26-27(7-2,8-3)9-4/h16,19,21H,6-15H2,1-5H3
InChIKeyPTMBVBOFAPJRCQ-UHFFFAOYSA-N
XLogP5.50
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.62
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2Z)-2-[(2S,4S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-2-methyloxan-3-ylidene]acetate
CID 44351147
prop-2-enyl (2Z)-2-[(2S,4S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-2-methyloxan-3-ylidene]acetate
CID 44351422
ethyl (E)-3-[(4R,5S)-5-[(6R)-6-[tert-butyl(dimethyl)silyl]oxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 44516071
(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
methyl (E)-3-propyl-4-triethylsilyloxydec-2-enoate
CID 71486540
methyl (Z)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylnon-2-enoate
CID 134846818
ethyl (E)-3-[(4S,5R)-5-[(6S)-6-[tert-butyl(dimethyl)silyl]oxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 135021497
ethyl (Z)-3-[(4S,5R)-5-[(6S)-6-[tert-butyl(dimethyl)silyl]oxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 135024773
ethyl (E)-3-[(4R,5S)-5-[(2R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)tridecyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 138967741
[3-[4-[tert-butyl(dimethyl)silyl]oxy-4-(cyclopenten-1-yl)butyl]-5-oxo-2H-pyran-2-yl] acetate
CID 154706950
1-(5-oxo-2H-furan-3-yl)tridecyl acetate
CID 9927284

Frequently Asked Questions

What is the IUPAC name of 1-(5-oxo-2-triethylsilyloxy-2H-furan-3-yl)nonyl acetate?
The IUPAC name of 1-(5-oxo-2-triethylsilyloxy-2H-furan-3-yl)nonyl acetate (CID 15723412) is 1-(5-oxo-2-triethylsilyloxy-2H-furan-3-yl)nonyl acetate.
What is the SMILES notation for 1-(5-oxo-2-triethylsilyloxy-2H-furan-3-yl)nonyl acetate?
The canonical SMILES for 1-(5-oxo-2-triethylsilyloxy-2H-furan-3-yl)nonyl acetate is CCCCCCCCC(OC(C)=O)C1=CC(=O)OC1O[Si](CC)(CC)CC.
What is the InChIKey of 1-(5-oxo-2-triethylsilyloxy-2H-furan-3-yl)nonyl acetate?
The InChIKey is PTMBVBOFAPJRCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O5Si/c1-6-10-11-12-13-14-15-19(24-17(5)22)18-16-20(23)25-21(18)26-27(7-2,8-3)9-4/h16,19,21H,6-15H2,1-5H3.
What are the key properties of 1-(5-oxo-2-triethylsilyloxy-2H-furan-3-yl)nonyl acetate?
1-(5-oxo-2-triethylsilyloxy-2H-furan-3-yl)nonyl acetate has a molecular weight of 398.62 g/mol, XLogP of 5.50, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-oxo-2-triethylsilyloxy-2H-furan-3-yl)nonyl acetate is sourced from PubChem (CID 15723412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).