[(4S)-2-butanoyloxy-6-(hydroxymethyl)oxan-4-yl] butanoate

C14H24O6 — CID 142492684

IUPAC[(4S)-2-butanoyloxy-6-(hydroxymethyl)oxan-4-yl] butanoate
SMILESCCCC(=O)OC1C[C@@H](OC(=O)CCC)CC(CO)O1
InChIInChI=1S/C14H24O6/c1-3-5-12(16)18-10-7-11(9-15)19-14(8-10)20-13(17)6-4-2/h10-11,14-15H,3-9H2,1-2H3/t10-,11?,14?/m0/s1
InChIKeyTXSJMCYDMZLEID-IFQILLTASA-N
MW288.34 g/mol
LogP1.54
Rot. Bonds7

About [(4S)-2-butanoyloxy-6-(hydroxymethyl)oxan-4-yl] butanoate

[(4S)-2-butanoyloxy-6-(hydroxymethyl)oxan-4-yl] butanoate (PubChem CID 142492684) has the molecular formula C14H24O6 and a molecular weight of 288.34 g/mol. Its IUPAC name is [(4S)-2-butanoyloxy-6-(hydroxymethyl)oxan-4-yl] butanoate.

Molecular Properties

Compound Name[(4S)-2-butanoyloxy-6-(hydroxymethyl)oxan-4-yl] butanoate
PubChem CID142492684
Molecular FormulaC14H24O6
Molecular Weight288.34 g/mol
Exact Mass288.16
IUPAC Name[(4S)-2-butanoyloxy-6-(hydroxymethyl)oxan-4-yl] butanoate
SMILESCCCC(=O)OC1C[C@@H](OC(=O)CCC)CC(CO)O1
InChIInChI=1S/C14H24O6/c1-3-5-12(16)18-10-7-11(9-15)19-14(8-10)20-13(17)6-4-2/h10-11,14-15H,3-9H2,1-2H3/t10-,11?,14?/m0/s1
InChIKeyTXSJMCYDMZLEID-IFQILLTASA-N
XLogP1.54
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(5-butanoyloxyoxolan-2-yl)methyl butanoate
CID 144971535
[3-(hydroxymethyl)oxiran-2-yl] butanoate
CID 174810344
[(2R,5R)-5-(hydroxymethyl)oxolan-2-yl]methyl butanoate
CID 118169205
copper;cyclohexyl butanoate
CID 67654151
[(2S,4S,6R)-2-(hydroxymethyl)-6-methoxyoxan-4-yl] hypoiodite
CID 142600724
[2-(fluoromethyl)-6-propoxyoxan-4-yl] acetate
CID 166546051
[(3R,6S)-5-butanoyloxy-6-methyloxan-3-yl] butanoate
CID 153373201
magnesium;cyclohexyl butanoate;hydride
CID 174620917
potassium;cyclohexyl butanoate;hydride
CID 174359508
strontium;cyclohexyl butanoate;hydride
CID 173148532
oxathiolan-4-yl butanoate
CID 139556489
oxan-2-yl butanoate
CID 14932559

Frequently Asked Questions

What is the IUPAC name of [(4S)-2-butanoyloxy-6-(hydroxymethyl)oxan-4-yl] butanoate?
The IUPAC name of [(4S)-2-butanoyloxy-6-(hydroxymethyl)oxan-4-yl] butanoate (CID 142492684) is [(4S)-2-butanoyloxy-6-(hydroxymethyl)oxan-4-yl] butanoate.
What is the SMILES notation for [(4S)-2-butanoyloxy-6-(hydroxymethyl)oxan-4-yl] butanoate?
The canonical SMILES for [(4S)-2-butanoyloxy-6-(hydroxymethyl)oxan-4-yl] butanoate is CCCC(=O)OC1C[C@@H](OC(=O)CCC)CC(CO)O1.
What is the InChIKey of [(4S)-2-butanoyloxy-6-(hydroxymethyl)oxan-4-yl] butanoate?
The InChIKey is TXSJMCYDMZLEID-IFQILLTASA-N. The full InChI is InChI=1S/C14H24O6/c1-3-5-12(16)18-10-7-11(9-15)19-14(8-10)20-13(17)6-4-2/h10-11,14-15H,3-9H2,1-2H3/t10-,11?,14?/m0/s1.
What are the key properties of [(4S)-2-butanoyloxy-6-(hydroxymethyl)oxan-4-yl] butanoate?
[(4S)-2-butanoyloxy-6-(hydroxymethyl)oxan-4-yl] butanoate has a molecular weight of 288.34 g/mol, XLogP of 1.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-2-butanoyloxy-6-(hydroxymethyl)oxan-4-yl] butanoate is sourced from PubChem (CID 142492684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).