cyclohexane-1,2,4-tricarboxylic acid;1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-carboxylic acid

C18H22O11 — CID 167687274

IUPACcyclohexane-1,2,4-tricarboxylic acid;1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-carboxylic acid
SMILESO=C(O)C1CCC(C(=O)O)C(C(=O)O)C1.O=C(O)C1CCC2C(=O)OC(=O)C2C1
InChIInChI=1S/C9H12O6.C9H10O5/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15;10-7(11)4-1-2-5-6(3-4)9(13)14-8(5)12/h4-6H,1-3H2,(H,10,11)(H,12,13)(H,14,15);4-6H,1-3H2,(H,10,11)
InChIKeyWJYYOIWROVIEIJ-UHFFFAOYSA-N
MW414.36 g/mol
LogP0.46
Rot. Bonds4

About cyclohexane-1,2,4-tricarboxylic acid;1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-carboxylic acid

cyclohexane-1,2,4-tricarboxylic acid;1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-carboxylic acid (PubChem CID 167687274) has the molecular formula C18H22O11 and a molecular weight of 414.36 g/mol. Its IUPAC name is cyclohexane-1,2,4-tricarboxylic acid;1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-carboxylic acid.

Molecular Properties

Compound Namecyclohexane-1,2,4-tricarboxylic acid;1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-carboxylic acid
PubChem CID167687274
Molecular FormulaC18H22O11
Molecular Weight414.36 g/mol
Exact Mass414.12
IUPAC Namecyclohexane-1,2,4-tricarboxylic acid;1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-carboxylic acid
SMILESO=C(O)C1CCC(C(=O)O)C(C(=O)O)C1.O=C(O)C1CCC2C(=O)OC(=O)C2C1
InChIInChI=1S/C9H12O6.C9H10O5/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15;10-7(11)4-1-2-5-6(3-4)9(13)14-8(5)12/h4-6H,1-3H2,(H,10,11)(H,12,13)(H,14,15);4-6H,1-3H2,(H,10,11)
InChIKeyWJYYOIWROVIEIJ-UHFFFAOYSA-N
XLogP0.46
TPSA192.57 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.36
LogP ≤ 50.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-carboxylic acid
CID 167239882
(3aS,5S,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-carboxylic acid
CID 11041716
8,10-dioxo-9-oxatricyclo[5.3.1.02,6]undecane-3,5-dicarboxylic acid
CID 87483610
5-hydroxy-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione
CID 88902926
prop-2-enyl 1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-carboxylate
CID 87401609
2,4-dioxo-3-oxabicyclo[3.2.1]octane-6-carboxylic acid
CID 21293238
(3aR,4aR,7aR,8aR)-3a,4,4a,7a,8,8a-hexahydrofuro[3,4-f][2]benzofuran-1,3,5,7-tetrone
CID 98043102
(3S)-cyclopentane-1,3-dicarboxylic acid
CID 138481198
1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-carboxylic acid;1H-phenalene-1,4-diamine
CID 175522300
(2R)-cyclobutane-1,2-dicarboxylic acid
CID 135193426
3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;acetic acid
CID 144775444
(1R,4R,8S,11S)-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadecane-5,7,12,14-tetrone
CID 139050845

Frequently Asked Questions

What is the IUPAC name of cyclohexane-1,2,4-tricarboxylic acid;1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-carboxylic acid?
The IUPAC name of cyclohexane-1,2,4-tricarboxylic acid;1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-carboxylic acid (CID 167687274) is cyclohexane-1,2,4-tricarboxylic acid;1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-carboxylic acid.
What is the SMILES notation for cyclohexane-1,2,4-tricarboxylic acid;1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-carboxylic acid?
The canonical SMILES for cyclohexane-1,2,4-tricarboxylic acid;1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-carboxylic acid is O=C(O)C1CCC(C(=O)O)C(C(=O)O)C1.O=C(O)C1CCC2C(=O)OC(=O)C2C1.
What is the InChIKey of cyclohexane-1,2,4-tricarboxylic acid;1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-carboxylic acid?
The InChIKey is WJYYOIWROVIEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O6.C9H10O5/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15;10-7(11)4-1-2-5-6(3-4)9(13)14-8(5)12/h4-6H,1-3H2,(H,10,11)(H,12,13)(H,14,15);4-6H,1-3H2,(H,10,11).
What are the key properties of cyclohexane-1,2,4-tricarboxylic acid;1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-carboxylic acid?
cyclohexane-1,2,4-tricarboxylic acid;1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-carboxylic acid has a molecular weight of 414.36 g/mol, XLogP of 0.46, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexane-1,2,4-tricarboxylic acid;1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-carboxylic acid is sourced from PubChem (CID 167687274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).