(3R,6R)-3-(2-carboxylato-2-oxoethyl)-6-deuterio-6-hydroxycyclohexa-1,4-diene-1-carboxylate

C10H8O6-2 — CID 101397559

IUPAC(3R,6R)-3-(2-carboxylato-2-oxoethyl)-6-deuterio-6-hydroxycyclohexa-1,4-diene-1-carboxylate
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)/p-2/t5-,7-/m1/s1/i7D
InChIKeySXJNLLYIBUOSIH-PUMFJGNWSA-L
MW225.17 g/mol
LogP-3.08
Rot. Bonds4

About (3R,6R)-3-(2-carboxylato-2-oxoethyl)-6-deuterio-6-hydroxycyclohexa-1,4-diene-1-carboxylate

(3R,6R)-3-(2-carboxylato-2-oxoethyl)-6-deuterio-6-hydroxycyclohexa-1,4-diene-1-carboxylate (PubChem CID 101397559) has the molecular formula C10H8O6-2 and a molecular weight of 225.17 g/mol. Its IUPAC name is (3R,6R)-3-(2-carboxylato-2-oxoethyl)-6-deuterio-6-hydroxycyclohexa-1,4-diene-1-carboxylate.

Molecular Properties

Compound Name(3R,6R)-3-(2-carboxylato-2-oxoethyl)-6-deuterio-6-hydroxycyclohexa-1,4-diene-1-carboxylate
PubChem CID101397559
Molecular FormulaC10H8O6-2
Molecular Weight225.17 g/mol
Exact Mass225.04
IUPAC Name(3R,6R)-3-(2-carboxylato-2-oxoethyl)-6-deuterio-6-hydroxycyclohexa-1,4-diene-1-carboxylate
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)/p-2/t5-,7-/m1/s1/i7D
InChIKeySXJNLLYIBUOSIH-PUMFJGNWSA-L
XLogP-3.08
TPSA117.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.17
LogP ≤ 5-3.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3R,6R)-3-(2-carboxylato-2-oxoethyl)-6-deuterio-6-hydroxycyclohexa-1,4-diene-1-carboxylate with MolForge

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Related Compounds

Striatisporin A
CID 11357243
(Z,7E)-7-(5-hydroxy-3-methyl-2-oxocyclopent-3-en-1-ylidene)-6-methyl-2-(4-methylpent-3-enyl)hept-2-enoic acid
CID 154814099
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-carboxylato-2-oxoethyl)-6-deuterio-6-hydroxycyclohexa-1,4-diene-1-carboxylate?
The IUPAC name of (3R,6R)-3-(2-carboxylato-2-oxoethyl)-6-deuterio-6-hydroxycyclohexa-1,4-diene-1-carboxylate (CID 101397559) is (3R,6R)-3-(2-carboxylato-2-oxoethyl)-6-deuterio-6-hydroxycyclohexa-1,4-diene-1-carboxylate.
What is the SMILES notation for (3R,6R)-3-(2-carboxylato-2-oxoethyl)-6-deuterio-6-hydroxycyclohexa-1,4-diene-1-carboxylate?
The canonical SMILES for (3R,6R)-3-(2-carboxylato-2-oxoethyl)-6-deuterio-6-hydroxycyclohexa-1,4-diene-1-carboxylate 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-carboxylato-2-oxoethyl)-6-deuterio-6-hydroxycyclohexa-1,4-diene-1-carboxylate?
The InChIKey is SXJNLLYIBUOSIH-PUMFJGNWSA-L. 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)/p-2/t5-,7-/m1/s1/i7D.
What are the key properties of (3R,6R)-3-(2-carboxylato-2-oxoethyl)-6-deuterio-6-hydroxycyclohexa-1,4-diene-1-carboxylate?
(3R,6R)-3-(2-carboxylato-2-oxoethyl)-6-deuterio-6-hydroxycyclohexa-1,4-diene-1-carboxylate has a molecular weight of 225.17 g/mol, XLogP of -3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R)-3-(2-carboxylato-2-oxoethyl)-6-deuterio-6-hydroxycyclohexa-1,4-diene-1-carboxylate is sourced from PubChem (CID 101397559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).