6-(2,3-dihydroxy-4-oxohex-5-enoxy)-4,5-dihydroxyhex-1-en-3-one

C12H18O7 — CID 174301593

IUPAC6-(2,3-dihydroxy-4-oxohex-5-enoxy)-4,5-dihydroxyhex-1-en-3-one
SMILESC=CC(=O)C(O)C(O)COCC(O)C(O)C(=O)C=C
InChIInChI=1S/C12H18O7/c1-3-7(13)11(17)9(15)5-19-6-10(16)12(18)8(14)4-2/h3-4,9-12,15-18H,1-2,5-6H2
InChIKeyCUEDWCNTQAUZLL-UHFFFAOYSA-N
MW274.27 g/mol
LogP-2.04
Rot. Bonds10

About 6-(2,3-dihydroxy-4-oxohex-5-enoxy)-4,5-dihydroxyhex-1-en-3-one

6-(2,3-dihydroxy-4-oxohex-5-enoxy)-4,5-dihydroxyhex-1-en-3-one (PubChem CID 174301593) has the molecular formula C12H18O7 and a molecular weight of 274.27 g/mol. Its IUPAC name is 6-(2,3-dihydroxy-4-oxohex-5-enoxy)-4,5-dihydroxyhex-1-en-3-one.

Molecular Properties

Compound Name6-(2,3-dihydroxy-4-oxohex-5-enoxy)-4,5-dihydroxyhex-1-en-3-one
PubChem CID174301593
Molecular FormulaC12H18O7
Molecular Weight274.27 g/mol
Exact Mass274.11
IUPAC Name6-(2,3-dihydroxy-4-oxohex-5-enoxy)-4,5-dihydroxyhex-1-en-3-one
SMILESC=CC(=O)C(O)C(O)COCC(O)C(O)C(=O)C=C
InChIInChI=1S/C12H18O7/c1-3-7(13)11(17)9(15)5-19-6-10(16)12(18)8(14)4-2/h3-4,9-12,15-18H,1-2,5-6H2
InChIKeyCUEDWCNTQAUZLL-UHFFFAOYSA-N
XLogP-2.04
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 5-2.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 6-(2,3-dihydroxy-4-oxohex-5-enoxy)-4,5-dihydroxyhex-1-en-3-one with MolForge

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Related Compounds

6-hexoxy-4,5-dihydroxyhex-1-en-3-one
CID 174551719
4,5-dihydroxyocta-1,7-diene-3,6-dione
CID 88509439
(2,3-dihydroxy-4-oxohex-5-enyl)-trimethylazanium
CID 88740584
[2-hydroxy-3-[2-hydroxy-3-(2-hydroxy-3-prop-2-enoyloxypropoxy)propoxy]propyl] prop-2-enoate;methane
CID 158073431
2-(2,2-diaminoethoxy)ethane-1,1-diamine;prop-2-enoic acid
CID 88526263
N-[2,3-dimethyl-4-(2,3,4,5,6-pentahydroxyhexoxy)butyl]prop-2-enamide
CID 118421966
N-(2,3,4-trihydroxybutoxymethyl)prop-2-enamide
CID 88892230
3-amino-1-(3-amino-2-hydroxyhex-5-enoxy)hex-5-en-2-ol
CID 57058663
N-[2-hydroxy-3-[2-[2-hydroxy-3-(prop-2-enoylamino)propoxy]ethoxy]propyl]prop-2-enamide
CID 88530636
4-(2-hydroxy-3-oxopent-4-enoxy)-4-oxobutanoic acid
CID 174755756
[(2R,3R)-2,3,4-trihydroxybutyl] prop-2-enoate
CID 87646128
2,3-dibromopropyl prop-2-enoate
CID 29728

Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dihydroxy-4-oxohex-5-enoxy)-4,5-dihydroxyhex-1-en-3-one?
The IUPAC name of 6-(2,3-dihydroxy-4-oxohex-5-enoxy)-4,5-dihydroxyhex-1-en-3-one (CID 174301593) is 6-(2,3-dihydroxy-4-oxohex-5-enoxy)-4,5-dihydroxyhex-1-en-3-one.
What is the SMILES notation for 6-(2,3-dihydroxy-4-oxohex-5-enoxy)-4,5-dihydroxyhex-1-en-3-one?
The canonical SMILES for 6-(2,3-dihydroxy-4-oxohex-5-enoxy)-4,5-dihydroxyhex-1-en-3-one is C=CC(=O)C(O)C(O)COCC(O)C(O)C(=O)C=C.
What is the InChIKey of 6-(2,3-dihydroxy-4-oxohex-5-enoxy)-4,5-dihydroxyhex-1-en-3-one?
The InChIKey is CUEDWCNTQAUZLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O7/c1-3-7(13)11(17)9(15)5-19-6-10(16)12(18)8(14)4-2/h3-4,9-12,15-18H,1-2,5-6H2.
What are the key properties of 6-(2,3-dihydroxy-4-oxohex-5-enoxy)-4,5-dihydroxyhex-1-en-3-one?
6-(2,3-dihydroxy-4-oxohex-5-enoxy)-4,5-dihydroxyhex-1-en-3-one has a molecular weight of 274.27 g/mol, XLogP of -2.04, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-dihydroxy-4-oxohex-5-enoxy)-4,5-dihydroxyhex-1-en-3-one is sourced from PubChem (CID 174301593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).