(3R,6R)-3-(2-carboxy-2-oxoethyl)-6-deuterio-6-hydroxycyclohexa-1,4-diene-1-carboxylic acid

C10H10O6 — CID 101397560

IUPAC(3R,6R)-3-(2-carboxy-2-oxoethyl)-6-deuterio-6-hydroxycyclohexa-1,4-diene-1-carboxylic acid
SMILES[2H][C@@]1(O)C=C[C@@H](CC(=O)C(=O)O)C=C1C(=O)O
InChIInChI=1S/C10H10O6/c11-7-2-1-5(3-6(7)9(13)14)4-8(12)10(15)16/h1-3,5,7,11H,4H2,(H,13,14)(H,15,16)/t5-,7-/m1/s1/i7D
InChIKeySXJNLLYIBUOSIH-PUMFJGNWSA-N
MW227.19 g/mol
LogP-0.41
Rot. Bonds4

About (3R,6R)-3-(2-carboxy-2-oxoethyl)-6-deuterio-6-hydroxycyclohexa-1,4-diene-1-carboxylic acid

(3R,6R)-3-(2-carboxy-2-oxoethyl)-6-deuterio-6-hydroxycyclohexa-1,4-diene-1-carboxylic acid (PubChem CID 101397560) has the molecular formula C10H10O6 and a molecular weight of 227.19 g/mol. Its IUPAC name is (3R,6R)-3-(2-carboxy-2-oxoethyl)-6-deuterio-6-hydroxycyclohexa-1,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name(3R,6R)-3-(2-carboxy-2-oxoethyl)-6-deuterio-6-hydroxycyclohexa-1,4-diene-1-carboxylic acid
PubChem CID101397560
Molecular FormulaC10H10O6
Molecular Weight227.19 g/mol
Exact Mass227.05
IUPAC Name(3R,6R)-3-(2-carboxy-2-oxoethyl)-6-deuterio-6-hydroxycyclohexa-1,4-diene-1-carboxylic acid
SMILES[2H][C@@]1(O)C=C[C@@H](CC(=O)C(=O)O)C=C1C(=O)O
InChIInChI=1S/C10H10O6/c11-7-2-1-5(3-6(7)9(13)14)4-8(12)10(15)16/h1-3,5,7,11H,4H2,(H,13,14)(H,15,16)/t5-,7-/m1/s1/i7D
InChIKeySXJNLLYIBUOSIH-PUMFJGNWSA-N
XLogP-0.41
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.19
LogP ≤ 5-0.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 11357243
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3-(4-Hydroxy-5-oxocyclohex-2-en-1-yl)prop-2-enoic acid
CID 53858043
(Z)-7-(3-hydroxy-5-oxocyclopenten-1-yl)-4-methylhept-5-enoic acid
CID 68117672
(Z)-7-(2-hydroxy-5-oxocyclopent-3-en-1-yl)hept-5-enoic acid
CID 68854859
7-(2-Hydroxy-5-oxocyclopent-3-EN-1-YL)hept-5-enoic acid
CID 68854860
8-Hydroxy-3,7,9-trimethyldeca-2,4,6-trienedioic acid
CID 72815168
(E)-2-[(1R)-1-hydroxybut-3-enyl]pent-2-enedioic acid
CID 89344189
2-[(5-Methoxy-4-oxocyclohex-2-en-1-yl)methylidene]-3-oxobutanoic acid
CID 123747938
6-Hydroxy-5-oxocyclohexa-1,3-diene-1-carboxylic acid
CID 141303388
But-2-enedioic acid;2-(1-hydroxypropyl)but-2-enedioic acid
CID 173413162
(Z)-2-(1-hydroxybut-3-enyl)but-2-enedioic acid
CID 174396673

Frequently Asked Questions

What is the IUPAC name of (3R,6R)-3-(2-carboxy-2-oxoethyl)-6-deuterio-6-hydroxycyclohexa-1,4-diene-1-carboxylic acid?
The IUPAC name of (3R,6R)-3-(2-carboxy-2-oxoethyl)-6-deuterio-6-hydroxycyclohexa-1,4-diene-1-carboxylic acid (CID 101397560) is (3R,6R)-3-(2-carboxy-2-oxoethyl)-6-deuterio-6-hydroxycyclohexa-1,4-diene-1-carboxylic acid.
What is the SMILES notation for (3R,6R)-3-(2-carboxy-2-oxoethyl)-6-deuterio-6-hydroxycyclohexa-1,4-diene-1-carboxylic acid?
The canonical SMILES for (3R,6R)-3-(2-carboxy-2-oxoethyl)-6-deuterio-6-hydroxycyclohexa-1,4-diene-1-carboxylic acid is [2H][C@@]1(O)C=C[C@@H](CC(=O)C(=O)O)C=C1C(=O)O.
What is the InChIKey of (3R,6R)-3-(2-carboxy-2-oxoethyl)-6-deuterio-6-hydroxycyclohexa-1,4-diene-1-carboxylic acid?
The InChIKey is SXJNLLYIBUOSIH-PUMFJGNWSA-N. The full InChI is InChI=1S/C10H10O6/c11-7-2-1-5(3-6(7)9(13)14)4-8(12)10(15)16/h1-3,5,7,11H,4H2,(H,13,14)(H,15,16)/t5-,7-/m1/s1/i7D.
What are the key properties of (3R,6R)-3-(2-carboxy-2-oxoethyl)-6-deuterio-6-hydroxycyclohexa-1,4-diene-1-carboxylic acid?
(3R,6R)-3-(2-carboxy-2-oxoethyl)-6-deuterio-6-hydroxycyclohexa-1,4-diene-1-carboxylic acid has a molecular weight of 227.19 g/mol, XLogP of -0.41, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R)-3-(2-carboxy-2-oxoethyl)-6-deuterio-6-hydroxycyclohexa-1,4-diene-1-carboxylic acid is sourced from PubChem (CID 101397560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).