(5R,6S)-3,4-dichloro-5,6-dihydroxycyclohexa-1,3-diene-1-carboxylic acid

C7H6Cl2O4 — CID 1268193

IUPAC(5R,6S)-3,4-dichloro-5,6-dihydroxycyclohexa-1,3-diene-1-carboxylic acid
SMILESO=C(O)C1=CC(Cl)=C(Cl)[C@H](O)[C@H]1O
InChIInChI=1S/C7H6Cl2O4/c8-3-1-2(7(12)13)5(10)6(11)4(3)9/h1,5-6,10-11H,(H,12,13)/t5-,6-/m0/s1
InChIKeyVCMXBESUKVYUFQ-WDSKDSINSA-N
MW225.03 g/mol
LogP0.42
Rot. Bonds1

About (5R,6S)-3,4-dichloro-5,6-dihydroxycyclohexa-1,3-diene-1-carboxylic acid

(5R,6S)-3,4-dichloro-5,6-dihydroxycyclohexa-1,3-diene-1-carboxylic acid (PubChem CID 1268193) has the molecular formula C7H6Cl2O4 and a molecular weight of 225.03 g/mol. Its IUPAC name is (5R,6S)-3,4-dichloro-5,6-dihydroxycyclohexa-1,3-diene-1-carboxylic acid.

Molecular Properties

Compound Name(5R,6S)-3,4-dichloro-5,6-dihydroxycyclohexa-1,3-diene-1-carboxylic acid
PubChem CID1268193
Molecular FormulaC7H6Cl2O4
Molecular Weight225.03 g/mol
Exact Mass223.96
IUPAC Name(5R,6S)-3,4-dichloro-5,6-dihydroxycyclohexa-1,3-diene-1-carboxylic acid
SMILESO=C(O)C1=CC(Cl)=C(Cl)[C@H](O)[C@H]1O
InChIInChI=1S/C7H6Cl2O4/c8-3-1-2(7(12)13)5(10)6(11)4(3)9/h1,5-6,10-11H,(H,12,13)/t5-,6-/m0/s1
InChIKeyVCMXBESUKVYUFQ-WDSKDSINSA-N
XLogP0.42
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.03
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-5,6-dihydroxycyclohexa-1,3-diene-1-carboxylic acid
CID 53427142
(5S,6R)-4-ethyl-5,6-dihydroxycyclohexa-1,3-diene-1-carboxylic acid
CID 11886823
4-chloroazete-2-carboxylic acid
CID 22743617
4,5,6-trichloro-3-sulfonylcyclohexa-1,5-diene-1-carboxylic acid
CID 141142417
[2,3,5,6-tetrachloro-6-(hydroxymethyl)cyclohexa-2,4-dien-1-yl]methanol
CID 66712797
6-chloro-5-hydroxybicyclo[4.1.0]hepta-2,4-diene-2-carboxylic acid
CID 141006592
2-hydroxy-6-oxo-2,3-dihydro-1H-pyrimidine-4-carboxylic acid
CID 15377291
5-(chloromethylidene)-6-hydroxycyclohexa-1,3-diene-1-carboxylic acid
CID 154104018
1,3,4,6-tetrachlorocyclohexa-3,5-diene-1,2-dicarbonyl chloride
CID 139777365
(2R)-6-chloro-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 11533484
8-chloro-2-(trifluoromethyl)-6-trimethylsilyl-2H-chromene-3-carboxylic acid
CID 71731734
6-chloro-2-(1,1-difluoroethyl)-8-fluoro-2H-chromene-3-carboxylic acid
CID 142820888

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-3,4-dichloro-5,6-dihydroxycyclohexa-1,3-diene-1-carboxylic acid?
The IUPAC name of (5R,6S)-3,4-dichloro-5,6-dihydroxycyclohexa-1,3-diene-1-carboxylic acid (CID 1268193) is (5R,6S)-3,4-dichloro-5,6-dihydroxycyclohexa-1,3-diene-1-carboxylic acid.
What is the SMILES notation for (5R,6S)-3,4-dichloro-5,6-dihydroxycyclohexa-1,3-diene-1-carboxylic acid?
The canonical SMILES for (5R,6S)-3,4-dichloro-5,6-dihydroxycyclohexa-1,3-diene-1-carboxylic acid is O=C(O)C1=CC(Cl)=C(Cl)[C@H](O)[C@H]1O.
What is the InChIKey of (5R,6S)-3,4-dichloro-5,6-dihydroxycyclohexa-1,3-diene-1-carboxylic acid?
The InChIKey is VCMXBESUKVYUFQ-WDSKDSINSA-N. The full InChI is InChI=1S/C7H6Cl2O4/c8-3-1-2(7(12)13)5(10)6(11)4(3)9/h1,5-6,10-11H,(H,12,13)/t5-,6-/m0/s1.
What are the key properties of (5R,6S)-3,4-dichloro-5,6-dihydroxycyclohexa-1,3-diene-1-carboxylic acid?
(5R,6S)-3,4-dichloro-5,6-dihydroxycyclohexa-1,3-diene-1-carboxylic acid has a molecular weight of 225.03 g/mol, XLogP of 0.42, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-3,4-dichloro-5,6-dihydroxycyclohexa-1,3-diene-1-carboxylic acid is sourced from PubChem (CID 1268193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).