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

C11H18O8 — CID 87698863

IUPAC[(2R,3S,4R,5R)-3-acetyloxy-4,5,6-trihydroxy-1-oxohexan-2-yl] propanoate
SMILESCCC(=O)O[C@@H](C=O)[C@@H](OC(C)=O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C11H18O8/c1-3-9(16)19-8(5-13)11(18-6(2)14)10(17)7(15)4-12/h5,7-8,10-12,15,17H,3-4H2,1-2H3/t7-,8+,10-,11-/m1/s1
InChIKeyOAHWONUPZFSEHK-JZSSXWJLSA-N
MW278.26 g/mol
LogP-1.85
Rot. Bonds8

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

[(2R,3S,4R,5R)-3-acetyloxy-4,5,6-trihydroxy-1-oxohexan-2-yl] propanoate (PubChem CID 87698863) has the molecular formula C11H18O8 and a molecular weight of 278.26 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-3-acetyloxy-4,5,6-trihydroxy-1-oxohexan-2-yl] propanoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-3-acetyloxy-4,5,6-trihydroxy-1-oxohexan-2-yl] propanoate
PubChem CID87698863
Molecular FormulaC11H18O8
Molecular Weight278.26 g/mol
Exact Mass278.10
IUPAC Name[(2R,3S,4R,5R)-3-acetyloxy-4,5,6-trihydroxy-1-oxohexan-2-yl] propanoate
SMILESCCC(=O)O[C@@H](C=O)[C@@H](OC(C)=O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C11H18O8/c1-3-9(16)19-8(5-13)11(18-6(2)14)10(17)7(15)4-12/h5,7-8,10-12,15,17H,3-4H2,1-2H3/t7-,8+,10-,11-/m1/s1
InChIKeyOAHWONUPZFSEHK-JZSSXWJLSA-N
XLogP-1.85
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 5-1.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4R,5R)-3-acetyloxy-4,5,6-trihydroxy-1-oxohexan-2-yl] butanoate
CID 87698385
[(2R,3S,4R,5R)-3-(2-aminoacetyl)oxy-4,5,6-trihydroxy-1-oxohexan-2-yl] 2-aminoacetate
CID 91155465
(3,4,5,6-tetrahydroxy-1-oxohexan-2-yl) acetate
CID 19078074
(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
[(2R,3S,4R,5S)-3-acetyloxy-1,4,5,6-tetrahydroxyhexan-2-yl] acetate
CID 102116238
[(2R,3S,4S,5S)-1,2,5,6-tetrahydroxy-4-propanoyloxyhexan-3-yl] propanoate
CID 102116279
[(2S,3R,4R,5R)-3-acetyloxy-2,4,5,6-tetrahydroxyhexyl] acetate
CID 102116227
1-O-(1-acetyloxy-2,3,4,5,6-pentahydroxyhexyl) 4-O-(2,3,4,5,6-pentahydroxy-1-propanoyloxyhexyl) butanedioate
CID 129046480
[(2R,3S,4R)-3,4,5-trihydroxy-1-oxopentan-2-yl] decanoate
CID 54323669
(3-bromo-4,5-dihydroxy-1-oxopentan-2-yl) acetate
CID 174455651
[(2R,3S,4R,5S)-5-acetamido-1,2,4-trihydroxy-6-oxohexan-3-yl] acetate
CID 118543059

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-3-acetyloxy-4,5,6-trihydroxy-1-oxohexan-2-yl] propanoate?
The IUPAC name of [(2R,3S,4R,5R)-3-acetyloxy-4,5,6-trihydroxy-1-oxohexan-2-yl] propanoate (CID 87698863) is [(2R,3S,4R,5R)-3-acetyloxy-4,5,6-trihydroxy-1-oxohexan-2-yl] propanoate.
What is the SMILES notation for [(2R,3S,4R,5R)-3-acetyloxy-4,5,6-trihydroxy-1-oxohexan-2-yl] propanoate?
The canonical SMILES for [(2R,3S,4R,5R)-3-acetyloxy-4,5,6-trihydroxy-1-oxohexan-2-yl] propanoate is CCC(=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] propanoate?
The InChIKey is OAHWONUPZFSEHK-JZSSXWJLSA-N. The full InChI is InChI=1S/C11H18O8/c1-3-9(16)19-8(5-13)11(18-6(2)14)10(17)7(15)4-12/h5,7-8,10-12,15,17H,3-4H2,1-2H3/t7-,8+,10-,11-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-3-acetyloxy-4,5,6-trihydroxy-1-oxohexan-2-yl] propanoate?
[(2R,3S,4R,5R)-3-acetyloxy-4,5,6-trihydroxy-1-oxohexan-2-yl] propanoate has a molecular weight of 278.26 g/mol, XLogP of -1.85, 8 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] propanoate is sourced from PubChem (CID 87698863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).