(3R,4R)-3-(1-carboxyethenoxy)-4-hydroxy(113C)cyclohexa-1,5-diene-1-carboxylic acid

C10H10O6 — CID 10751803

IUPAC(3R,4R)-3-(1-carboxyethenoxy)-4-hydroxy(113C)cyclohexa-1,5-diene-1-carboxylic acid
SMILESC=C(O[C@@H]1C=[13C]([13C](=O)O)C=C[C@H]1O)C(=O)O
InChIInChI=1S/C10H10O6/c1-5(9(12)13)16-8-4-6(10(14)15)2-3-7(8)11/h2-4,7-8,11H,1H2,(H,12,13)(H,14,15)/t7-,8-/m1/s1/i6+1,10+1
InChIKeyWTFXTQVDAKGDEY-FBDOYRKXSA-N
MW228.17 g/mol
LogP-0.09
Rot. Bonds4

About (3R,4R)-3-(1-carboxyethenoxy)-4-hydroxy(113C)cyclohexa-1,5-diene-1-carboxylic acid

(3R,4R)-3-(1-carboxyethenoxy)-4-hydroxy(113C)cyclohexa-1,5-diene-1-carboxylic acid (PubChem CID 10751803) has the molecular formula C10H10O6 and a molecular weight of 228.17 g/mol. Its IUPAC name is (3R,4R)-3-(1-carboxyethenoxy)-4-hydroxy(113C)cyclohexa-1,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-3-(1-carboxyethenoxy)-4-hydroxy(113C)cyclohexa-1,5-diene-1-carboxylic acid
PubChem CID10751803
Molecular FormulaC10H10O6
Molecular Weight228.17 g/mol
Exact Mass228.05
IUPAC Name(3R,4R)-3-(1-carboxyethenoxy)-4-hydroxy(113C)cyclohexa-1,5-diene-1-carboxylic acid
SMILESC=C(O[C@@H]1C=[13C]([13C](=O)O)C=C[C@H]1O)C(=O)O
InChIInChI=1S/C10H10O6/c1-5(9(12)13)16-8-4-6(10(14)15)2-3-7(8)11/h2-4,7-8,11H,1H2,(H,12,13)(H,14,15)/t7-,8-/m1/s1/i6+1,10+1
InChIKeyWTFXTQVDAKGDEY-FBDOYRKXSA-N
XLogP-0.09
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.17
LogP ≤ 5-0.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-3-methoxycyclohexa-1,5-diene-1-carboxylic acid
CID 138623598
(3R,4R,6S)-4-amino-3-(1-carboxyethenoxy)-6-hydroxycyclohexene-1-carboxylic acid
CID 10660920
4-borono-3-methylcyclohexa-1,5-diene-1-carboxylic acid
CID 144886658
2-hydroxy-1,2-dihydropyridine-5-carboxylic acid
CID 74892803
1,2-dimethyl-3a,7a-dihydroindole-5-carboxylic acid
CID 112712567
1,2-dihydroxy-2H-pyridine-4-carboxylic acid
CID 67486649
3a,7a-dihydro-1,2-benzothiazole-5-carboxylic acid
CID 112712345
methyl 4-fluoro-3-hydroxycyclohexa-1,5-diene-1-carboxylate
CID 58566474
3a,7a-dihydro-1,2-benzothiazole-6-carboxylic acid
CID 112712344
2,3,3a,7a-tetrahydro-1H-indazole-5-carboxylic acid
CID 22402956
3-methyl-3H-azepine-6-carboxylic acid
CID 148934868
(3R,4R)-3,4-dihydroxycyclohexa-1,5-diene-1,4-dicarboxylic acid
CID 118917157

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-(1-carboxyethenoxy)-4-hydroxy(113C)cyclohexa-1,5-diene-1-carboxylic acid?
The IUPAC name of (3R,4R)-3-(1-carboxyethenoxy)-4-hydroxy(113C)cyclohexa-1,5-diene-1-carboxylic acid (CID 10751803) is (3R,4R)-3-(1-carboxyethenoxy)-4-hydroxy(113C)cyclohexa-1,5-diene-1-carboxylic acid.
What is the SMILES notation for (3R,4R)-3-(1-carboxyethenoxy)-4-hydroxy(113C)cyclohexa-1,5-diene-1-carboxylic acid?
The canonical SMILES for (3R,4R)-3-(1-carboxyethenoxy)-4-hydroxy(113C)cyclohexa-1,5-diene-1-carboxylic acid is C=C(O[C@@H]1C=[13C]([13C](=O)O)C=C[C@H]1O)C(=O)O.
What is the InChIKey of (3R,4R)-3-(1-carboxyethenoxy)-4-hydroxy(113C)cyclohexa-1,5-diene-1-carboxylic acid?
The InChIKey is WTFXTQVDAKGDEY-FBDOYRKXSA-N. The full InChI is InChI=1S/C10H10O6/c1-5(9(12)13)16-8-4-6(10(14)15)2-3-7(8)11/h2-4,7-8,11H,1H2,(H,12,13)(H,14,15)/t7-,8-/m1/s1/i6+1,10+1.
What are the key properties of (3R,4R)-3-(1-carboxyethenoxy)-4-hydroxy(113C)cyclohexa-1,5-diene-1-carboxylic acid?
(3R,4R)-3-(1-carboxyethenoxy)-4-hydroxy(113C)cyclohexa-1,5-diene-1-carboxylic acid has a molecular weight of 228.17 g/mol, XLogP of -0.09, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-(1-carboxyethenoxy)-4-hydroxy(113C)cyclohexa-1,5-diene-1-carboxylic acid is sourced from PubChem (CID 10751803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).