(4aR,8S,8aR)-1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxylic acid

C10H12O4 — CID 59529016

IUPAC(4aR,8S,8aR)-1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxylic acid
SMILESO=C1OCC[C@@H]2C=CC[C@H](C(=O)O)[C@H]12
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)/t6-,7-,8+/m0/s1
InChIKeyWZEOJUJSIQOPDY-BIIVOSGPSA-N
MW196.20 g/mol
LogP0.83
Rot. Bonds1

About (4aR,8S,8aR)-1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxylic acid

(4aR,8S,8aR)-1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxylic acid (PubChem CID 59529016) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is (4aR,8S,8aR)-1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxylic acid.

Molecular Properties

Compound Name(4aR,8S,8aR)-1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxylic acid
PubChem CID59529016
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Name(4aR,8S,8aR)-1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxylic acid
SMILESO=C1OCC[C@@H]2C=CC[C@H](C(=O)O)[C@H]12
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)/t6-,7-,8+/m0/s1
InChIKeyWZEOJUJSIQOPDY-BIIVOSGPSA-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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Frequently Asked Questions

What is the IUPAC name of (4aR,8S,8aR)-1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxylic acid?
The IUPAC name of (4aR,8S,8aR)-1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxylic acid (CID 59529016) is (4aR,8S,8aR)-1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxylic acid.
What is the SMILES notation for (4aR,8S,8aR)-1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxylic acid?
The canonical SMILES for (4aR,8S,8aR)-1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxylic acid is O=C1OCC[C@@H]2C=CC[C@H](C(=O)O)[C@H]12.
What is the InChIKey of (4aR,8S,8aR)-1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxylic acid?
The InChIKey is WZEOJUJSIQOPDY-BIIVOSGPSA-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)/t6-,7-,8+/m0/s1.
What are the key properties of (4aR,8S,8aR)-1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxylic acid?
(4aR,8S,8aR)-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 (4aR,8S,8aR)-1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxylic acid is sourced from PubChem (CID 59529016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).