(3,4,5,6-tetrahydroxy-1-oxohexan-2-yl) acetate

C8H14O7 — CID 19078074

IUPAC(3,4,5,6-tetrahydroxy-1-oxohexan-2-yl) acetate
SMILESCC(=O)OC(C=O)C(O)C(O)C(O)CO
InChIInChI=1S/C8H14O7/c1-4(11)15-6(3-10)8(14)7(13)5(12)2-9/h3,5-9,12-14H,2H2,1H3
InChIKeyFJIHTRXQBVTZHM-UHFFFAOYSA-N
MW222.19 g/mol
LogP-2.81
Rot. Bonds6

About (3,4,5,6-tetrahydroxy-1-oxohexan-2-yl) acetate

(3,4,5,6-tetrahydroxy-1-oxohexan-2-yl) acetate (PubChem CID 19078074) has the molecular formula C8H14O7 and a molecular weight of 222.19 g/mol. Its IUPAC name is (3,4,5,6-tetrahydroxy-1-oxohexan-2-yl) acetate.

Molecular Properties

Compound Name(3,4,5,6-tetrahydroxy-1-oxohexan-2-yl) acetate
PubChem CID19078074
Molecular FormulaC8H14O7
Molecular Weight222.19 g/mol
Exact Mass222.07
IUPAC Name(3,4,5,6-tetrahydroxy-1-oxohexan-2-yl) acetate
SMILESCC(=O)OC(C=O)C(O)C(O)C(O)CO
InChIInChI=1S/C8H14O7/c1-4(11)15-6(3-10)8(14)7(13)5(12)2-9/h3,5-9,12-14H,2H2,1H3
InChIKeyFJIHTRXQBVTZHM-UHFFFAOYSA-N
XLogP-2.81
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.19
LogP ≤ 5-2.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3,4,5,6-tetrahydroxy-1-oxohexan-2-yl) acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3,4-dihydroxy-1-oxobutan-2-yl) acetate
CID 141209560
[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] 2-oxopropanoate
CID 22823528
[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] carbamate
CID 87990726
[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 18600432
(3-bromo-4,5-dihydroxy-1-oxopentan-2-yl) acetate
CID 174455651
[(2R,3R,4R)-3,4,5-trihydroxy-1-oxopentan-2-yl] 2-methylprop-2-enoate
CID 87644621
[(2R,3R,4R)-3,4-dihydroxy-1-oxopentan-2-yl] acetate
CID 141317796
[(2R,3S,4R,5R)-3-acetyloxy-4,5,6-trihydroxy-1-oxohexan-2-yl] propanoate
CID 87698863
[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] dodecanoate
CID 57158396
(2R,3S,4R,5R)-2-acetyloxy-3,4,5,6-tetrahydroxyhexanoic acid
CID 25051954
[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] (2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate
CID 87378544
[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate
CID 87201536

Frequently Asked Questions

What is the IUPAC name of (3,4,5,6-tetrahydroxy-1-oxohexan-2-yl) acetate?
The IUPAC name of (3,4,5,6-tetrahydroxy-1-oxohexan-2-yl) acetate (CID 19078074) is (3,4,5,6-tetrahydroxy-1-oxohexan-2-yl) acetate.
What is the SMILES notation for (3,4,5,6-tetrahydroxy-1-oxohexan-2-yl) acetate?
The canonical SMILES for (3,4,5,6-tetrahydroxy-1-oxohexan-2-yl) acetate is CC(=O)OC(C=O)C(O)C(O)C(O)CO.
What is the InChIKey of (3,4,5,6-tetrahydroxy-1-oxohexan-2-yl) acetate?
The InChIKey is FJIHTRXQBVTZHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O7/c1-4(11)15-6(3-10)8(14)7(13)5(12)2-9/h3,5-9,12-14H,2H2,1H3.
What are the key properties of (3,4,5,6-tetrahydroxy-1-oxohexan-2-yl) acetate?
(3,4,5,6-tetrahydroxy-1-oxohexan-2-yl) acetate has a molecular weight of 222.19 g/mol, XLogP of -2.81, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5,6-tetrahydroxy-1-oxohexan-2-yl) acetate is sourced from PubChem (CID 19078074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).