1-[2-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2H-furan-3-yl]tridecyl acetate

C25H46O5Si — CID 15723414

IUPAC1-[2-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2H-furan-3-yl]tridecyl acetate
SMILESCCCCCCCCCCCCC(OC(C)=O)C1=CC(=O)OC1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H46O5Si/c1-8-9-10-11-12-13-14-15-16-17-18-22(28-20(2)26)21-19-23(27)29-24(21)30-31(6,7)25(3,4)5/h19,22,24H,8-18H2,1-7H3
InChIKeySKINZIAXDPGNKF-UHFFFAOYSA-N
MW454.72 g/mol
LogP7.06
Rot. Bonds15

About 1-[2-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2H-furan-3-yl]tridecyl acetate

1-[2-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2H-furan-3-yl]tridecyl acetate (PubChem CID 15723414) has the molecular formula C25H46O5Si and a molecular weight of 454.72 g/mol. Its IUPAC name is 1-[2-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2H-furan-3-yl]tridecyl acetate.

Molecular Properties

Compound Name1-[2-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2H-furan-3-yl]tridecyl acetate
PubChem CID15723414
Molecular FormulaC25H46O5Si
Molecular Weight454.72 g/mol
Exact Mass454.31
IUPAC Name1-[2-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2H-furan-3-yl]tridecyl acetate
SMILESCCCCCCCCCCCCC(OC(C)=O)C1=CC(=O)OC1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H46O5Si/c1-8-9-10-11-12-13-14-15-16-17-18-22(28-20(2)26)21-19-23(27)29-24(21)30-31(6,7)25(3,4)5/h19,22,24H,8-18H2,1-7H3
InChIKeySKINZIAXDPGNKF-UHFFFAOYSA-N
XLogP7.06
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.72
LogP ≤ 57.06
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

O-[1-(2-hydroxy-5-oxo-2H-furan-3-yl)tridecyl] ethanethioate
CID 86748445
[(6S)-16-[tert-butyl(dimethyl)silyl]oxyhexadecan-6-yl] acetate
CID 10669508
[2-acetyloxy-2-(2-hydroxy-5-oxo-2H-furan-3-yl)ethyl] tridecanoate
CID 19885931
1-[5-[tert-butyl(dimethyl)silyl]furan-3-yl]tridecyl acetate
CID 15723411
3-(1-hydroxytridecyl)-2-methyl-2H-furan-5-one
CID 19385051
(4S)-4-amino-5-[1-(2-hydroxy-5-oxo-2H-furan-3-yl)tridecoxy]-5-oxopentanoic acid
CID 67919886
3-[tert-butyl(dimethyl)silyl]oxyoctadecan-2-one
CID 46237114
[1-(2-hydroxy-5-oxo-2H-furan-3-yl)-6-(4-phenylphenyl)hexyl] acetate
CID 54173958
methyl 5-[1-(2-hydroxy-5-oxo-2H-furan-3-yl)tridecoxy]pentanoate
CID 70364711
1-acetyloxytetradecyl acetate
CID 88785738
(4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2R)-heptan-2-yl]pyrrolidin-2-one
CID 10733992
[(3S)-nonan-3-yl] acetate
CID 76967958

Frequently Asked Questions

What is the IUPAC name of 1-[2-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2H-furan-3-yl]tridecyl acetate?
The IUPAC name of 1-[2-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2H-furan-3-yl]tridecyl acetate (CID 15723414) is 1-[2-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2H-furan-3-yl]tridecyl acetate.
What is the SMILES notation for 1-[2-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2H-furan-3-yl]tridecyl acetate?
The canonical SMILES for 1-[2-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2H-furan-3-yl]tridecyl acetate is CCCCCCCCCCCCC(OC(C)=O)C1=CC(=O)OC1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 1-[2-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2H-furan-3-yl]tridecyl acetate?
The InChIKey is SKINZIAXDPGNKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46O5Si/c1-8-9-10-11-12-13-14-15-16-17-18-22(28-20(2)26)21-19-23(27)29-24(21)30-31(6,7)25(3,4)5/h19,22,24H,8-18H2,1-7H3.
What are the key properties of 1-[2-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2H-furan-3-yl]tridecyl acetate?
1-[2-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2H-furan-3-yl]tridecyl acetate has a molecular weight of 454.72 g/mol, XLogP of 7.06, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2H-furan-3-yl]tridecyl acetate is sourced from PubChem (CID 15723414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).