acetyl acetate;dimethyl 4-acetyloxy-3,6-dimethylbenzene-1,2-dicarboxylate;dimethyl (1S,4R)-1,4-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate;dimethyl 4-hydroxy-3,6-dimethylbenzene-1,2-dicarboxylate;sulfuric acid

C42H52O23S — CID 162168634

IUPACacetyl acetate;dimethyl 4-acetyloxy-3,6-dimethylbenzene-1,2-dicarboxylate;dimethyl (1S,4R)-1,4-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate;dimethyl 4-hydroxy-3,6-dimethylbenzene-1,2-dicarboxylate;sulfuric acid
SMILESCC(=O)OC(C)=O.COC(=O)C1=C(C(=O)OC)[C@]2(C)C=C[C@@]1(C)O2.COC(=O)c1c(C)cc(O)c(C)c1C(=O)OC.COC(=O)c1c(C)cc(OC(C)=O)c(C)c1C(=O)OC.O=S(=O)(O)O
InChIInChI=1S/C14H16O6.2C12H14O5.C4H6O3.H2O4S/c1-7-6-10(20-9(3)15)8(2)12(14(17)19-5)11(7)13(16)18-4;1-11-5-6-12(2,17-11)8(10(14)16-4)7(11)9(13)15-3;1-6-5-8(13)7(2)10(12(15)17-4)9(6)11(14)16-3;1-3(5)7-4(2)6;1-5(2,3)4/h6H,1-5H3;5-6H,1-4H3;5,13H,1-4H3;1-2H3;(H2,1,2,3,4)/t;11-,12+;;;
InChIKeyDIQUSGJQRJTKCJ-XQOCYBJFSA-N
MW956.92 g/mol
LogP3.57
Rot. Bonds7

About acetyl acetate;dimethyl 4-acetyloxy-3,6-dimethylbenzene-1,2-dicarboxylate;dimethyl (1S,4R)-1,4-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate;dimethyl 4-hydroxy-3,6-dimethylbenzene-1,2-dicarboxylate;sulfuric acid

acetyl acetate;dimethyl 4-acetyloxy-3,6-dimethylbenzene-1,2-dicarboxylate;dimethyl (1S,4R)-1,4-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate;dimethyl 4-hydroxy-3,6-dimethylbenzene-1,2-dicarboxylate;sulfuric acid (PubChem CID 162168634) has the molecular formula C42H52O23S and a molecular weight of 956.92 g/mol. Its IUPAC name is acetyl acetate;dimethyl 4-acetyloxy-3,6-dimethylbenzene-1,2-dicarboxylate;dimethyl (1S,4R)-1,4-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate;dimethyl 4-hydroxy-3,6-dimethylbenzene-1,2-dicarboxylate;sulfuric acid.

Molecular Properties

Compound Nameacetyl acetate;dimethyl 4-acetyloxy-3,6-dimethylbenzene-1,2-dicarboxylate;dimethyl (1S,4R)-1,4-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate;dimethyl 4-hydroxy-3,6-dimethylbenzene-1,2-dicarboxylate;sulfuric acid
PubChem CID162168634
Molecular FormulaC42H52O23S
Molecular Weight956.92 g/mol
Exact Mass956.26
IUPAC Nameacetyl acetate;dimethyl 4-acetyloxy-3,6-dimethylbenzene-1,2-dicarboxylate;dimethyl (1S,4R)-1,4-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate;dimethyl 4-hydroxy-3,6-dimethylbenzene-1,2-dicarboxylate;sulfuric acid
SMILESCC(=O)OC(C)=O.COC(=O)C1=C(C(=O)OC)[C@]2(C)C=C[C@@]1(C)O2.COC(=O)c1c(C)cc(O)c(C)c1C(=O)OC.COC(=O)c1c(C)cc(OC(C)=O)c(C)c1C(=O)OC.O=S(=O)(O)O
InChIInChI=1S/C14H16O6.2C12H14O5.C4H6O3.H2O4S/c1-7-6-10(20-9(3)15)8(2)12(14(17)19-5)11(7)13(16)18-4;1-11-5-6-12(2,17-11)8(10(14)16-4)7(11)9(13)15-3;1-6-5-8(13)7(2)10(12(15)17-4)9(6)11(14)16-3;1-3(5)7-4(2)6;1-5(2,3)4/h6H,1-5H3;5-6H,1-4H3;5,13H,1-4H3;1-2H3;(H2,1,2,3,4)/t;11-,12+;;;
InChIKeyDIQUSGJQRJTKCJ-XQOCYBJFSA-N
XLogP3.57
TPSA331.53 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds7
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500956.92
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze acetyl acetate;dimethyl 4-acetyloxy-3,6-dimethylbenzene-1,2-dicarboxylate;dimethyl (1S,4R)-1,4-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate;dimethyl 4-hydroxy-3,6-dimethylbenzene-1,2-dicarboxylate;sulfuric acid with MolForge

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Related Compounds

dimethyl 4-acetyloxy-3,6-dimethylbenzene-1,2-dicarboxylate
CID 151006426
3-methoxycarbonyl-1,4-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid
CID 73035373
(3-hydroxy-4-methoxycarbonyl-5-methylphenyl) 2,4-dihydroxy-3,6-dimethylbenzoate
CID 10593660
methyl 3-bromo-2,4-dihydroxy-6-methylbenzoate
CID 10858235
[3-hydroxy-4-(3-hydroxy-4-methoxycarbonyl-5-methylphenoxy)carbonyl-5-methylphenyl] 2,4-dihydroxy-6-methylbenzoate
CID 10096758
methyl 2-hydroxy-4,6-dimethylbenzoate;methyl 2,4,6-trimethylbenzoate
CID 161420499
methyl 4-hydroxy-3,6-dimethyl-2-prop-2-enoxybenzoate
CID 2300474
dimethyl 3-hydroxy-6-methylbenzene-1,2-dicarboxylate
CID 14671429
(4-acetyloxyfuran-3-yl) acetate
CID 159892676
methyl 2,3,4-trimethoxy-6-methylbenzoate
CID 59466592
methyl 6-hydroxy-3,4-dimethyl-2-methylsulfanylbenzoate
CID 102436913
potassium;4-[2-(4-acetyloxy-3-methoxycarbonylphenyl)ethenyl]benzenesulfonic acid;hydride
CID 173289723

Frequently Asked Questions

What is the IUPAC name of acetyl acetate;dimethyl 4-acetyloxy-3,6-dimethylbenzene-1,2-dicarboxylate;dimethyl (1S,4R)-1,4-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate;dimethyl 4-hydroxy-3,6-dimethylbenzene-1,2-dicarboxylate;sulfuric acid?
The IUPAC name of acetyl acetate;dimethyl 4-acetyloxy-3,6-dimethylbenzene-1,2-dicarboxylate;dimethyl (1S,4R)-1,4-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate;dimethyl 4-hydroxy-3,6-dimethylbenzene-1,2-dicarboxylate;sulfuric acid (CID 162168634) is acetyl acetate;dimethyl 4-acetyloxy-3,6-dimethylbenzene-1,2-dicarboxylate;dimethyl (1S,4R)-1,4-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate;dimethyl 4-hydroxy-3,6-dimethylbenzene-1,2-dicarboxylate;sulfuric acid.
What is the SMILES notation for acetyl acetate;dimethyl 4-acetyloxy-3,6-dimethylbenzene-1,2-dicarboxylate;dimethyl (1S,4R)-1,4-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate;dimethyl 4-hydroxy-3,6-dimethylbenzene-1,2-dicarboxylate;sulfuric acid?
The canonical SMILES for acetyl acetate;dimethyl 4-acetyloxy-3,6-dimethylbenzene-1,2-dicarboxylate;dimethyl (1S,4R)-1,4-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate;dimethyl 4-hydroxy-3,6-dimethylbenzene-1,2-dicarboxylate;sulfuric acid is CC(=O)OC(C)=O.COC(=O)C1=C(C(=O)OC)[C@]2(C)C=C[C@@]1(C)O2.COC(=O)c1c(C)cc(O)c(C)c1C(=O)OC.COC(=O)c1c(C)cc(OC(C)=O)c(C)c1C(=O)OC.O=S(=O)(O)O.
What is the InChIKey of acetyl acetate;dimethyl 4-acetyloxy-3,6-dimethylbenzene-1,2-dicarboxylate;dimethyl (1S,4R)-1,4-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate;dimethyl 4-hydroxy-3,6-dimethylbenzene-1,2-dicarboxylate;sulfuric acid?
The InChIKey is DIQUSGJQRJTKCJ-XQOCYBJFSA-N. The full InChI is InChI=1S/C14H16O6.2C12H14O5.C4H6O3.H2O4S/c1-7-6-10(20-9(3)15)8(2)12(14(17)19-5)11(7)13(16)18-4;1-11-5-6-12(2,17-11)8(10(14)16-4)7(11)9(13)15-3;1-6-5-8(13)7(2)10(12(15)17-4)9(6)11(14)16-3;1-3(5)7-4(2)6;1-5(2,3)4/h6H,1-5H3;5-6H,1-4H3;5,13H,1-4H3;1-2H3;(H2,1,2,3,4)/t;11-,12+;;;.
What are the key properties of acetyl acetate;dimethyl 4-acetyloxy-3,6-dimethylbenzene-1,2-dicarboxylate;dimethyl (1S,4R)-1,4-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate;dimethyl 4-hydroxy-3,6-dimethylbenzene-1,2-dicarboxylate;sulfuric acid?
acetyl acetate;dimethyl 4-acetyloxy-3,6-dimethylbenzene-1,2-dicarboxylate;dimethyl (1S,4R)-1,4-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate;dimethyl 4-hydroxy-3,6-dimethylbenzene-1,2-dicarboxylate;sulfuric acid has a molecular weight of 956.92 g/mol, XLogP of 3.57, 7 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl acetate;dimethyl 4-acetyloxy-3,6-dimethylbenzene-1,2-dicarboxylate;dimethyl (1S,4R)-1,4-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate;dimethyl 4-hydroxy-3,6-dimethylbenzene-1,2-dicarboxylate;sulfuric acid is sourced from PubChem (CID 162168634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).