5,6-dihydroxycyclohexa-1,3-diene-1,2-dicarboxylic acid

C8H8O6 — CID 22402894

IUPAC5,6-dihydroxycyclohexa-1,3-diene-1,2-dicarboxylic acid
SMILESO=C(O)C1=C(C(=O)O)C(O)C(O)C=C1
InChIInChI=1S/C8H8O6/c9-4-2-1-3(7(11)12)5(6(4)10)8(13)14/h1-2,4,6,9-10H,(H,11,12)(H,13,14)
InChIKeySBNAJYFFJXNDIG-UHFFFAOYSA-N
MW200.15 g/mol
LogP-1.26
Rot. Bonds2

About 5,6-dihydroxycyclohexa-1,3-diene-1,2-dicarboxylic acid

5,6-dihydroxycyclohexa-1,3-diene-1,2-dicarboxylic acid (PubChem CID 22402894) has the molecular formula C8H8O6 and a molecular weight of 200.15 g/mol. Its IUPAC name is 5,6-dihydroxycyclohexa-1,3-diene-1,2-dicarboxylic acid.

Molecular Properties

Compound Name5,6-dihydroxycyclohexa-1,3-diene-1,2-dicarboxylic acid
PubChem CID22402894
Molecular FormulaC8H8O6
Molecular Weight200.15 g/mol
Exact Mass200.03
IUPAC Name5,6-dihydroxycyclohexa-1,3-diene-1,2-dicarboxylic acid
SMILESO=C(O)C1=C(C(=O)O)C(O)C(O)C=C1
InChIInChI=1S/C8H8O6/c9-4-2-1-3(7(11)12)5(6(4)10)8(13)14/h1-2,4,6,9-10H,(H,11,12)(H,13,14)
InChIKeySBNAJYFFJXNDIG-UHFFFAOYSA-N
XLogP-1.26
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.15
LogP ≤ 5-1.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(5S,6S)-5-((1-Carboxyethenyl)oxy)-6-hydroxy-1,3-cyclohexadiene-1-carboxylic acid
CID 189062
Isochorismate
CID 5460580
(5S,6S)-5,6-dihydroxycyclohexa-1,3-diene-1-carboxylic acid
CID 9964159
5,6-Dihydroxycyclohexa-1,3-diene-1-carboxylic acid
CID 3
(2S,3S)-2,3-dihydroxy-2,3-dihydrobenzoate
CID 45266758
Phthalate 3,4-cis-dihydrodiol
CID 25245055
(3Z)-6,7-dihydroxy-3-propylidene-6,7-dihydro-2-benzofuran-1-one
CID 44576415
Eutypellin B
CID 44479729
(3Z,4S,5R)-4-hydroxy-3-[(E)-4-hydroxybut-2-enylidene]-5-[(E)-3-hydroxyprop-1-enyl]oxolan-2-one
CID 162977541
2,3-Dihydroxy-2,3-dihydrobenzoate
CID 23615184
2-(1-hydroxyprop-2-enyl)-4-[(E)-pent-1-enyl]-2,5-dihydrofuran-3-carboxylic acid
CID 56683161
methyl (2R,3R,6R)-3-hydroxy-6-[(E,1S)-1-hydroxybut-2-enyl]-2-[(E)-prop-1-enyl]-3,6-dihydro-2H-pyran-5-carboxylate
CID 10038667

Frequently Asked Questions

What is the IUPAC name of 5,6-dihydroxycyclohexa-1,3-diene-1,2-dicarboxylic acid?
The IUPAC name of 5,6-dihydroxycyclohexa-1,3-diene-1,2-dicarboxylic acid (CID 22402894) is 5,6-dihydroxycyclohexa-1,3-diene-1,2-dicarboxylic acid.
What is the SMILES notation for 5,6-dihydroxycyclohexa-1,3-diene-1,2-dicarboxylic acid?
The canonical SMILES for 5,6-dihydroxycyclohexa-1,3-diene-1,2-dicarboxylic acid is O=C(O)C1=C(C(=O)O)C(O)C(O)C=C1.
What is the InChIKey of 5,6-dihydroxycyclohexa-1,3-diene-1,2-dicarboxylic acid?
The InChIKey is SBNAJYFFJXNDIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O6/c9-4-2-1-3(7(11)12)5(6(4)10)8(13)14/h1-2,4,6,9-10H,(H,11,12)(H,13,14).
What are the key properties of 5,6-dihydroxycyclohexa-1,3-diene-1,2-dicarboxylic acid?
5,6-dihydroxycyclohexa-1,3-diene-1,2-dicarboxylic acid has a molecular weight of 200.15 g/mol, XLogP of -1.26, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dihydroxycyclohexa-1,3-diene-1,2-dicarboxylic acid is sourced from PubChem (CID 22402894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).