[(2R,3S,4R,5R)-3-acetyloxy-4,5,6-trihydroxy-1-oxohexan-2-yl] butanoate

C12H20O8 — CID 87698385

IUPAC[(2R,3S,4R,5R)-3-acetyloxy-4,5,6-trihydroxy-1-oxohexan-2-yl] butanoate
SMILESCCCC(=O)O[C@@H](C=O)[C@@H](OC(C)=O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C12H20O8/c1-3-4-10(17)20-9(6-14)12(19-7(2)15)11(18)8(16)5-13/h6,8-9,11-13,16,18H,3-5H2,1-2H3/t8-,9+,11-,12-/m1/s1
InChIKeyCMNUZXVFMMRVLF-RBLKWDMZSA-N
MW292.28 g/mol
LogP-1.46
Rot. Bonds9

About [(2R,3S,4R,5R)-3-acetyloxy-4,5,6-trihydroxy-1-oxohexan-2-yl] butanoate

[(2R,3S,4R,5R)-3-acetyloxy-4,5,6-trihydroxy-1-oxohexan-2-yl] butanoate (PubChem CID 87698385) has the molecular formula C12H20O8 and a molecular weight of 292.28 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-3-acetyloxy-4,5,6-trihydroxy-1-oxohexan-2-yl] butanoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-3-acetyloxy-4,5,6-trihydroxy-1-oxohexan-2-yl] butanoate
PubChem CID87698385
Molecular FormulaC12H20O8
Molecular Weight292.28 g/mol
Exact Mass292.12
IUPAC Name[(2R,3S,4R,5R)-3-acetyloxy-4,5,6-trihydroxy-1-oxohexan-2-yl] butanoate
SMILESCCCC(=O)O[C@@H](C=O)[C@@H](OC(C)=O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C12H20O8/c1-3-4-10(17)20-9(6-14)12(19-7(2)15)11(18)8(16)5-13/h6,8-9,11-13,16,18H,3-5H2,1-2H3/t8-,9+,11-,12-/m1/s1
InChIKeyCMNUZXVFMMRVLF-RBLKWDMZSA-N
XLogP-1.46
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.28
LogP ≤ 5-1.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R,5R)-3-acetyloxy-4,5,6-trihydroxy-1-oxohexan-2-yl] butanoate with MolForge

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Related Compounds

[(2R,3S,4R,5R)-3-acetyloxy-4,5,6-trihydroxy-1-oxohexan-2-yl] propanoate
CID 87698863
[(2R,3S,4R)-3,4,5-trihydroxy-1-oxopentan-2-yl] decanoate
CID 54323669
[(2R,3R,4R)-3,4-di(butanoyloxy)-1-hydroxy-5-oxopentan-2-yl] butanoate
CID 137357148
[(2R,3S,4R,5R)-3-(2-aminoacetyl)oxy-4,5,6-trihydroxy-1-oxohexan-2-yl] 2-aminoacetate
CID 91155465
[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] dodecanoate
CID 57158396
(3,4,5,6-tetrahydroxy-1-oxohexan-2-yl) acetate
CID 19078074
[(2R,3S,4S,5R)-5,6-dihydroxy-3,4-di(octanoyloxy)-1-oxohexan-2-yl] octanoate
CID 54080902
(3,4-dihydroxy-1-oxobutan-2-yl) acetate
CID 141209560
[(2S,3R,4R)-3-acetyloxy-4,5-dihydroxy-1-oxopentan-2-yl] 2-hydroxypropanoate
CID 173208423
(3-methyl-1-oxobutan-2-yl) butanoate
CID 174975126
[(2R,3S,4R,5S)-3-acetyloxy-1,4,5,6-tetrahydroxyhexan-2-yl] acetate
CID 102116238
propan-1-ol;[(2R,3R,4S,5R)-3,4,5-triacetyloxy-2-hydroxy-6-oxohexyl] acetate
CID 87759927

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-3-acetyloxy-4,5,6-trihydroxy-1-oxohexan-2-yl] butanoate?
The IUPAC name of [(2R,3S,4R,5R)-3-acetyloxy-4,5,6-trihydroxy-1-oxohexan-2-yl] butanoate (CID 87698385) is [(2R,3S,4R,5R)-3-acetyloxy-4,5,6-trihydroxy-1-oxohexan-2-yl] butanoate.
What is the SMILES notation for [(2R,3S,4R,5R)-3-acetyloxy-4,5,6-trihydroxy-1-oxohexan-2-yl] butanoate?
The canonical SMILES for [(2R,3S,4R,5R)-3-acetyloxy-4,5,6-trihydroxy-1-oxohexan-2-yl] butanoate is CCCC(=O)O[C@@H](C=O)[C@@H](OC(C)=O)[C@H](O)[C@H](O)CO.
What is the InChIKey of [(2R,3S,4R,5R)-3-acetyloxy-4,5,6-trihydroxy-1-oxohexan-2-yl] butanoate?
The InChIKey is CMNUZXVFMMRVLF-RBLKWDMZSA-N. The full InChI is InChI=1S/C12H20O8/c1-3-4-10(17)20-9(6-14)12(19-7(2)15)11(18)8(16)5-13/h6,8-9,11-13,16,18H,3-5H2,1-2H3/t8-,9+,11-,12-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-3-acetyloxy-4,5,6-trihydroxy-1-oxohexan-2-yl] butanoate?
[(2R,3S,4R,5R)-3-acetyloxy-4,5,6-trihydroxy-1-oxohexan-2-yl] butanoate has a molecular weight of 292.28 g/mol, XLogP of -1.46, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-3-acetyloxy-4,5,6-trihydroxy-1-oxohexan-2-yl] butanoate is sourced from PubChem (CID 87698385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).