1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxylic acid

C10H12O4 — CID 68517342

IUPAC1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxylic acid
SMILESO=C(O)C1CC=CC2CCOC(=O)C21
InChIInChI=1S/C10H12O4/c11-9(12)7-3-1-2-6-4-5-14-10(13)8(6)7/h1-2,6-8H,3-5H2,(H,11,12)
InChIKeyWZEOJUJSIQOPDY-UHFFFAOYSA-N
MW196.20 g/mol
LogP0.83
Rot. Bonds1

About 1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxylic acid

1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxylic acid (PubChem CID 68517342) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is 1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxylic acid.

Molecular Properties

Compound Name1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxylic acid
PubChem CID68517342
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Name1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxylic acid
SMILESO=C(O)C1CC=CC2CCOC(=O)C21
InChIInChI=1S/C10H12O4/c11-9(12)7-3-1-2-6-4-5-14-10(13)8(6)7/h1-2,6-8H,3-5H2,(H,11,12)
InChIKeyWZEOJUJSIQOPDY-UHFFFAOYSA-N
XLogP0.83
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (4aS,8R,8aS)-1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxylate
CID 11850738
methyl (4aS,8S,8aR)-1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxylate
CID 11850739
(1R,5S,6R,14R)-4-oxo-3-oxatricyclo[7.4.1.05,14]tetradeca-8,12-diene-6-carboxylic acid
CID 139090806
6-Ethoxycarbonylcyclohex-2-ene-1-carboxylic acid
CID 265128
ethyl (4aS,8S,8aS)-1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxylate
CID 44243634
methyl (4aS,8S,8aS)-1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxylate
CID 102264118
methyl (4aS,8R,8aR)-1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxylate
CID 102264119
ethyl (4aS,7R,8R,8aR)-7-methyl-1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxylate
CID 102264123
ethyl (4aS,7R,8S,8aS)-7-methyl-1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxylate
CID 102264125
6-(5-Methylhexoxycarbonyl)cyclohex-3-ene-1-carboxylic acid
CID 17831752
6-(6-Methylheptoxycarbonyl)cyclohex-3-ene-1-carboxylic acid
CID 17831772
2-Octoxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 19982350

Frequently Asked Questions

What is the IUPAC name of 1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxylic acid?
The IUPAC name of 1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxylic acid (CID 68517342) is 1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxylic acid.
What is the SMILES notation for 1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxylic acid?
The canonical SMILES for 1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxylic acid is O=C(O)C1CC=CC2CCOC(=O)C21.
What is the InChIKey of 1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxylic acid?
The InChIKey is WZEOJUJSIQOPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4/c11-9(12)7-3-1-2-6-4-5-14-10(13)8(6)7/h1-2,6-8H,3-5H2,(H,11,12).
What are the key properties of 1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxylic acid?
1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxylic acid has a molecular weight of 196.20 g/mol, XLogP of 0.83, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxylic acid is sourced from PubChem (CID 68517342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).