acetyl 2,4,5-trihydroxy-3-methoxy-6-oxohexanoate

C9H14O8 — CID 174696938

IUPACacetyl 2,4,5-trihydroxy-3-methoxy-6-oxohexanoate
SMILESCOC(C(O)C(=O)OC(C)=O)C(O)C(O)C=O
InChIInChI=1S/C9H14O8/c1-4(11)17-9(15)7(14)8(16-2)6(13)5(12)3-10/h3,5-8,12-14H,1-2H3
InChIKeyUDDSGDVEPBOOGV-UHFFFAOYSA-N
MW250.20 g/mol
LogP-2.63
Rot. Bonds6

About acetyl 2,4,5-trihydroxy-3-methoxy-6-oxohexanoate

acetyl 2,4,5-trihydroxy-3-methoxy-6-oxohexanoate (PubChem CID 174696938) has the molecular formula C9H14O8 and a molecular weight of 250.20 g/mol. Its IUPAC name is acetyl 2,4,5-trihydroxy-3-methoxy-6-oxohexanoate.

Molecular Properties

Compound Nameacetyl 2,4,5-trihydroxy-3-methoxy-6-oxohexanoate
PubChem CID174696938
Molecular FormulaC9H14O8
Molecular Weight250.20 g/mol
Exact Mass250.07
IUPAC Nameacetyl 2,4,5-trihydroxy-3-methoxy-6-oxohexanoate
SMILESCOC(C(O)C(=O)OC(C)=O)C(O)C(O)C=O
InChIInChI=1S/C9H14O8/c1-4(11)17-9(15)7(14)8(16-2)6(13)5(12)3-10/h3,5-8,12-14H,1-2H3
InChIKeyUDDSGDVEPBOOGV-UHFFFAOYSA-N
XLogP-2.63
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.20
LogP ≤ 5-2.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

acetyl (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate
CID 87902717
2,4,5,6-tetrahydroxy-3-methoxyheptanal
CID 175587172
4-acetyloxy-2,3-dihydroxy-4-oxobutanoic acid;hydrate
CID 174347069
(2S,3S,4R,5R)-5-acetamido-2,4-dihydroxy-3-methoxy-6-oxohexanoic acid
CID 91443816
[(2R,3S,4R,5R)-4,5-dihydroxy-2,3-bis(2-methylprop-2-enoyloxy)-6-oxohexyl] 2-methylprop-2-enoate
CID 87395741
(2R,3R,4R)-2,4,6-trihydroxy-3-methoxyhexanal
CID 131850529
[(2R,3R,4S,5S)-2,4,5-trihydroxy-1-oxohexan-3-yl] acetate
CID 139639685
ethyl (2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate
CID 131845981
amino 2,3,4,5-tetrahydroxy-6-oxohexanoate
CID 88685790
[(2R,3S,4R,5R)-2,4,5-trihydroxy-6-oxo-3-(2-oxopropanoyloxy)hexyl] 2-oxopropanoate
CID 57346805
(4R)-4-aminooxy-2,3,5-trihydroxyheptanal
CID 118983712
(2R,3S,4R)-2,4,5-trihydroxy-3-methoxypentanal
CID 21126151

Frequently Asked Questions

What is the IUPAC name of acetyl 2,4,5-trihydroxy-3-methoxy-6-oxohexanoate?
The IUPAC name of acetyl 2,4,5-trihydroxy-3-methoxy-6-oxohexanoate (CID 174696938) is acetyl 2,4,5-trihydroxy-3-methoxy-6-oxohexanoate.
What is the SMILES notation for acetyl 2,4,5-trihydroxy-3-methoxy-6-oxohexanoate?
The canonical SMILES for acetyl 2,4,5-trihydroxy-3-methoxy-6-oxohexanoate is COC(C(O)C(=O)OC(C)=O)C(O)C(O)C=O.
What is the InChIKey of acetyl 2,4,5-trihydroxy-3-methoxy-6-oxohexanoate?
The InChIKey is UDDSGDVEPBOOGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O8/c1-4(11)17-9(15)7(14)8(16-2)6(13)5(12)3-10/h3,5-8,12-14H,1-2H3.
What are the key properties of acetyl 2,4,5-trihydroxy-3-methoxy-6-oxohexanoate?
acetyl 2,4,5-trihydroxy-3-methoxy-6-oxohexanoate has a molecular weight of 250.20 g/mol, XLogP of -2.63, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl 2,4,5-trihydroxy-3-methoxy-6-oxohexanoate is sourced from PubChem (CID 174696938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).