dimethyl 6-hydroxy-3-oxocyclohexene-1,4-dicarboxylate

C10H12O6 — CID 56981812

IUPACdimethyl 6-hydroxy-3-oxocyclohexene-1,4-dicarboxylate
SMILESCOC(=O)C1=CC(=O)C(C(=O)OC)CC1O
InChIInChI=1S/C10H12O6/c1-15-9(13)5-3-8(12)6(4-7(5)11)10(14)16-2/h3,6-7,11H,4H2,1-2H3
InChIKeyFAIOZSIEXGCVEE-UHFFFAOYSA-N
MW228.20 g/mol
LogP-0.79
Rot. Bonds2

About dimethyl 6-hydroxy-3-oxocyclohexene-1,4-dicarboxylate

dimethyl 6-hydroxy-3-oxocyclohexene-1,4-dicarboxylate (PubChem CID 56981812) has the molecular formula C10H12O6 and a molecular weight of 228.20 g/mol. Its IUPAC name is dimethyl 6-hydroxy-3-oxocyclohexene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-hydroxy-3-oxocyclohexene-1,4-dicarboxylate
PubChem CID56981812
Molecular FormulaC10H12O6
Molecular Weight228.20 g/mol
Exact Mass228.06
IUPAC Namedimethyl 6-hydroxy-3-oxocyclohexene-1,4-dicarboxylate
SMILESCOC(=O)C1=CC(=O)C(C(=O)OC)CC1O
InChIInChI=1S/C10H12O6/c1-15-9(13)5-3-8(12)6(4-7(5)11)10(14)16-2/h3,6-7,11H,4H2,1-2H3
InChIKeyFAIOZSIEXGCVEE-UHFFFAOYSA-N
XLogP-0.79
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.20
LogP ≤ 5-0.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Eupatoriopicrin
CID 5281461
Arctiopicrin
CID 5281423
[(3aR,4S,6E,10E,11aR)-6-(hydroxymethyl)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-(hydroxymethyl)prop-2-enoate
CID 156015311
NCGC00180769-03_C17H24O6_2-Butenoic acid, 2-methyl-, (1S,5R,6S)-5-(acetyloxy)-3-(hydroxymethyl)-6-(1-methylethyl)-4-oxo-2-cyclohexen-1-yl ester, (2E)-
CID 13818684
Hiyodorilactone A
CID 5281471
2-Propenoic acid, 2-(hydroxymethyl)-, (3aR,4S,6E,10Z,11aR)-2,3,3a,4,5,8,9,11a-octahydro-10-(hydroxymethyl)-6-methyl-3-methylene-2-oxocyclodeca[b]furan-4-yl ester
CID 5281490
[(3aR,4R,6E,9S,10Z,11aR)-9-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-(hydroxymethyl)but-2-enoate
CID 102364361
[(3aR,4S,9S,10Z,11aS)-9-hydroxy-10-methyl-3,6-dimethylidene-2,7-dioxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 137640128
[(1R,5S,6R)-3-(hydroxymethyl)-5-[(Z)-2-methylbut-2-enoyl]oxy-4-oxo-6-propan-2-ylcyclohex-2-en-1-yl] (Z)-2-methylbut-2-enoate
CID 145965341
[(3aR,4S,6E,10E,11aR)-6-(acetyloxymethyl)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-(hydroxymethyl)prop-2-enoate
CID 156009772
Deacetylovatifolin
CID 11108215
[(3aR,4R,6E,9S,10E,11aR)-9-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-(hydroxymethyl)but-2-enoate
CID 44582750

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-hydroxy-3-oxocyclohexene-1,4-dicarboxylate?
The IUPAC name of dimethyl 6-hydroxy-3-oxocyclohexene-1,4-dicarboxylate (CID 56981812) is dimethyl 6-hydroxy-3-oxocyclohexene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 6-hydroxy-3-oxocyclohexene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 6-hydroxy-3-oxocyclohexene-1,4-dicarboxylate is COC(=O)C1=CC(=O)C(C(=O)OC)CC1O.
What is the InChIKey of dimethyl 6-hydroxy-3-oxocyclohexene-1,4-dicarboxylate?
The InChIKey is FAIOZSIEXGCVEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O6/c1-15-9(13)5-3-8(12)6(4-7(5)11)10(14)16-2/h3,6-7,11H,4H2,1-2H3.
What are the key properties of dimethyl 6-hydroxy-3-oxocyclohexene-1,4-dicarboxylate?
dimethyl 6-hydroxy-3-oxocyclohexene-1,4-dicarboxylate has a molecular weight of 228.20 g/mol, XLogP of -0.79, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-hydroxy-3-oxocyclohexene-1,4-dicarboxylate is sourced from PubChem (CID 56981812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).