(1R,6R)-2-(3-carboxylatopropanoyl)-6-hydroxycyclohexa-2,4-diene-1-carboxylate

C11H10O6-2 — CID 25246102

IUPAC(1R,6R)-2-(3-carboxylatopropanoyl)-6-hydroxycyclohexa-2,4-diene-1-carboxylate
SMILESO=C([O-])CCC(=O)C1=CC=C[C@@H](O)[C@@H]1C(=O)[O-]
InChIInChI=1S/C11H12O6/c12-7(4-5-9(14)15)6-2-1-3-8(13)10(6)11(16)17/h1-3,8,10,13H,4-5H2,(H,14,15)(H,16,17)/p-2/t8-,10-/m1/s1
InChIKeyQJYRAJSESKVEAE-PSASIEDQSA-L
MW238.19 g/mol
LogP-2.69
Rot. Bonds5

About (1R,6R)-2-(3-carboxylatopropanoyl)-6-hydroxycyclohexa-2,4-diene-1-carboxylate

(1R,6R)-2-(3-carboxylatopropanoyl)-6-hydroxycyclohexa-2,4-diene-1-carboxylate (PubChem CID 25246102) has the molecular formula C11H10O6-2 and a molecular weight of 238.19 g/mol. Its IUPAC name is (1R,6R)-2-(3-carboxylatopropanoyl)-6-hydroxycyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Name(1R,6R)-2-(3-carboxylatopropanoyl)-6-hydroxycyclohexa-2,4-diene-1-carboxylate
PubChem CID25246102
Molecular FormulaC11H10O6-2
Molecular Weight238.19 g/mol
Exact Mass238.05
IUPAC Name(1R,6R)-2-(3-carboxylatopropanoyl)-6-hydroxycyclohexa-2,4-diene-1-carboxylate
SMILESO=C([O-])CCC(=O)C1=CC=C[C@@H](O)[C@@H]1C(=O)[O-]
InChIInChI=1S/C11H12O6/c12-7(4-5-9(14)15)6-2-1-3-8(13)10(6)11(16)17/h1-3,8,10,13H,4-5H2,(H,14,15)(H,16,17)/p-2/t8-,10-/m1/s1
InChIKeyQJYRAJSESKVEAE-PSASIEDQSA-L
XLogP-2.69
TPSA117.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.19
LogP ≤ 5-2.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1R,6R)-2-(3-carboxylatopropanoyl)-6-hydroxycyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of (1R,6R)-2-(3-carboxylatopropanoyl)-6-hydroxycyclohexa-2,4-diene-1-carboxylate (CID 25246102) is (1R,6R)-2-(3-carboxylatopropanoyl)-6-hydroxycyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for (1R,6R)-2-(3-carboxylatopropanoyl)-6-hydroxycyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for (1R,6R)-2-(3-carboxylatopropanoyl)-6-hydroxycyclohexa-2,4-diene-1-carboxylate is O=C([O-])CCC(=O)C1=CC=C[C@@H](O)[C@@H]1C(=O)[O-].
What is the InChIKey of (1R,6R)-2-(3-carboxylatopropanoyl)-6-hydroxycyclohexa-2,4-diene-1-carboxylate?
The InChIKey is QJYRAJSESKVEAE-PSASIEDQSA-L. The full InChI is InChI=1S/C11H12O6/c12-7(4-5-9(14)15)6-2-1-3-8(13)10(6)11(16)17/h1-3,8,10,13H,4-5H2,(H,14,15)(H,16,17)/p-2/t8-,10-/m1/s1.
What are the key properties of (1R,6R)-2-(3-carboxylatopropanoyl)-6-hydroxycyclohexa-2,4-diene-1-carboxylate?
(1R,6R)-2-(3-carboxylatopropanoyl)-6-hydroxycyclohexa-2,4-diene-1-carboxylate has a molecular weight of 238.19 g/mol, XLogP of -2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R)-2-(3-carboxylatopropanoyl)-6-hydroxycyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 25246102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).