[(2R,3S,4S,5R,6R)-5-butanoyloxy-6-ethoxy-3,4-dihydroxyoxan-2-yl]methyl butanoate

C16H28O8 — CID 102355622

IUPAC[(2R,3S,4S,5R,6R)-5-butanoyloxy-6-ethoxy-3,4-dihydroxyoxan-2-yl]methyl butanoate
SMILESCCCC(=O)OC[C@H]1O[C@@H](OCC)[C@H](OC(=O)CCC)[C@@H](O)[C@@H]1O
InChIInChI=1S/C16H28O8/c1-4-7-11(17)22-9-10-13(19)14(20)15(16(23-10)21-6-3)24-12(18)8-5-2/h10,13-16,19-20H,4-9H2,1-3H3/t10-,13-,14+,15-,16-/m1/s1
InChIKeyIPKIHDBRJRJEJT-LMXXTMHSSA-N
MW348.39 g/mol
LogP0.52
Rot. Bonds9

About [(2R,3S,4S,5R,6R)-5-butanoyloxy-6-ethoxy-3,4-dihydroxyoxan-2-yl]methyl butanoate

[(2R,3S,4S,5R,6R)-5-butanoyloxy-6-ethoxy-3,4-dihydroxyoxan-2-yl]methyl butanoate (PubChem CID 102355622) has the molecular formula C16H28O8 and a molecular weight of 348.39 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-5-butanoyloxy-6-ethoxy-3,4-dihydroxyoxan-2-yl]methyl butanoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-5-butanoyloxy-6-ethoxy-3,4-dihydroxyoxan-2-yl]methyl butanoate
PubChem CID102355622
Molecular FormulaC16H28O8
Molecular Weight348.39 g/mol
Exact Mass348.18
IUPAC Name[(2R,3S,4S,5R,6R)-5-butanoyloxy-6-ethoxy-3,4-dihydroxyoxan-2-yl]methyl butanoate
SMILESCCCC(=O)OC[C@H]1O[C@@H](OCC)[C@H](OC(=O)CCC)[C@@H](O)[C@@H]1O
InChIInChI=1S/C16H28O8/c1-4-7-11(17)22-9-10-13(19)14(20)15(16(23-10)21-6-3)24-12(18)8-5-2/h10,13-16,19-20H,4-9H2,1-3H3/t10-,13-,14+,15-,16-/m1/s1
InChIKeyIPKIHDBRJRJEJT-LMXXTMHSSA-N
XLogP0.52
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.39
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(2R,3S,4S,5R,6R)-5-butanoyloxy-6-ethoxy-3,4-dihydroxyoxan-2-yl]methyl butanoate with MolForge

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Related Compounds

[(2R,3S,4S,5R,6R)-6-ethoxy-3,4,5-trihydroxyoxan-2-yl]methyl butanoate
CID 102355620
[(2R,3S,4S,5R)-5-decanoyloxy-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl decanoate
CID 18650864
[(2R,3R,4S,5R,6S)-5-hexadecanoyloxy-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl hexadecanoate
CID 177385970
[(2R,3R,4R)-3,4,5-tri(butanoyloxy)oxolan-2-yl]methyl butanoate
CID 130188370
[(2R,3S,4S,5R)-6-ethoxy-3,4,5-trihydroxyoxan-2-yl]methyl nonanoate
CID 18650128
[(2R,3S,4S,5R,6R)-3,4,5,6-tetra(butanoyloxy)oxan-2-yl]methyl butanoate
CID 3079328
[(2R,3S,4S,5R,6S)-3,4,5-tri(butanoyloxy)-6-methoxyoxan-2-yl]methyl butanoate
CID 146662906
[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-methoxy-5-[(Z)-octadec-9-enoyl]oxyoxan-2-yl]methyl (Z)-octadec-9-enoate
CID 73415942
[(2R,3S,4S,5R,6R)-3,4-dihydroxy-5,6-bis(3-nitropropanoyloxy)oxan-2-yl]methyl 3-nitropropanoate
CID 14693833
[(2R,3S,4R,6S)-3-butanoyloxy-4,6-dihydroxyoxan-2-yl]methyl butanoate
CID 86272045
[(2R,3S,4S,5S,6S)-5-acetyloxy-3,4-dihydroxy-6-octoxyoxan-2-yl]methyl acetate
CID 101206625
4-[(3R,4S,5R,6R)-3,4,5-tri(butanoyloxy)-6-(butanoyloxymethyl)oxan-2-yl]oxybutylazanium bromide
CID 156904533

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-5-butanoyloxy-6-ethoxy-3,4-dihydroxyoxan-2-yl]methyl butanoate?
The IUPAC name of [(2R,3S,4S,5R,6R)-5-butanoyloxy-6-ethoxy-3,4-dihydroxyoxan-2-yl]methyl butanoate (CID 102355622) is [(2R,3S,4S,5R,6R)-5-butanoyloxy-6-ethoxy-3,4-dihydroxyoxan-2-yl]methyl butanoate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-5-butanoyloxy-6-ethoxy-3,4-dihydroxyoxan-2-yl]methyl butanoate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-5-butanoyloxy-6-ethoxy-3,4-dihydroxyoxan-2-yl]methyl butanoate is CCCC(=O)OC[C@H]1O[C@@H](OCC)[C@H](OC(=O)CCC)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4S,5R,6R)-5-butanoyloxy-6-ethoxy-3,4-dihydroxyoxan-2-yl]methyl butanoate?
The InChIKey is IPKIHDBRJRJEJT-LMXXTMHSSA-N. The full InChI is InChI=1S/C16H28O8/c1-4-7-11(17)22-9-10-13(19)14(20)15(16(23-10)21-6-3)24-12(18)8-5-2/h10,13-16,19-20H,4-9H2,1-3H3/t10-,13-,14+,15-,16-/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-5-butanoyloxy-6-ethoxy-3,4-dihydroxyoxan-2-yl]methyl butanoate?
[(2R,3S,4S,5R,6R)-5-butanoyloxy-6-ethoxy-3,4-dihydroxyoxan-2-yl]methyl butanoate has a molecular weight of 348.39 g/mol, XLogP of 0.52, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-5-butanoyloxy-6-ethoxy-3,4-dihydroxyoxan-2-yl]methyl butanoate is sourced from PubChem (CID 102355622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).