(1S,6R)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid

C7H8O4 — CID 3082341

IUPAC(1S,6R)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)[C@]1(O)C=CC=C[C@H]1O
InChIInChI=1S/C7H8O4/c8-5-3-1-2-4-7(5,11)6(9)10/h1-5,8,11H,(H,9,10)/t5-,7+/m1/s1
InChIKeyPUCYIVFXTPWJDD-VDTYLAMSSA-N
MW156.14 g/mol
LogP-0.71
Rot. Bonds1

About (1S,6R)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid

(1S,6R)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 3082341) has the molecular formula C7H8O4 and a molecular weight of 156.14 g/mol. Its IUPAC name is (1S,6R)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid
PubChem CID3082341
Molecular FormulaC7H8O4
Molecular Weight156.14 g/mol
Exact Mass156.04
IUPAC Name(1S,6R)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)[C@]1(O)C=CC=C[C@H]1O
InChIInChI=1S/C7H8O4/c8-5-3-1-2-4-7(5,11)6(9)10/h1-5,8,11H,(H,9,10)/t5-,7+/m1/s1
InChIKeyPUCYIVFXTPWJDD-VDTYLAMSSA-N
XLogP-0.71
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.14
LogP ≤ 5-0.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,6R)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of (1S,6R)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid (CID 3082341) is (1S,6R)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid is O=C(O)[C@]1(O)C=CC=C[C@H]1O.
What is the InChIKey of (1S,6R)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is PUCYIVFXTPWJDD-VDTYLAMSSA-N. The full InChI is InChI=1S/C7H8O4/c8-5-3-1-2-4-7(5,11)6(9)10/h1-5,8,11H,(H,9,10)/t5-,7+/m1/s1.
What are the key properties of (1S,6R)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid?
(1S,6R)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 156.14 g/mol, XLogP of -0.71, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 3082341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).