(1R,6S)-3-chloro-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylate

C7H6ClO4- — CID 25202963

IUPAC(1R,6S)-3-chloro-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylate
SMILESO=C([O-])[C@@]1(O)C=C(Cl)C=C[C@@H]1O
InChIInChI=1S/C7H7ClO4/c8-4-1-2-5(9)7(12,3-4)6(10)11/h1-3,5,9,12H,(H,10,11)/p-1/t5-,7+/m0/s1
InChIKeyGFNZQCPQLXPSEU-CAHLUQPWSA-M
MW189.57 g/mol
LogP-1.48
Rot. Bonds1

About (1R,6S)-3-chloro-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylate

(1R,6S)-3-chloro-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylate (PubChem CID 25202963) has the molecular formula C7H6ClO4- and a molecular weight of 189.57 g/mol. Its IUPAC name is (1R,6S)-3-chloro-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Name(1R,6S)-3-chloro-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylate
PubChem CID25202963
Molecular FormulaC7H6ClO4-
Molecular Weight189.57 g/mol
Exact Mass189.00
IUPAC Name(1R,6S)-3-chloro-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylate
SMILESO=C([O-])[C@@]1(O)C=C(Cl)C=C[C@@H]1O
InChIInChI=1S/C7H7ClO4/c8-4-1-2-5(9)7(12,3-4)6(10)11/h1-3,5,9,12H,(H,10,11)/p-1/t5-,7+/m0/s1
InChIKeyGFNZQCPQLXPSEU-CAHLUQPWSA-M
XLogP-1.48
TPSA80.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.57
LogP ≤ 5-1.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,6S)-3-chloro-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of (1R,6S)-3-chloro-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylate (CID 25202963) is (1R,6S)-3-chloro-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for (1R,6S)-3-chloro-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for (1R,6S)-3-chloro-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylate is O=C([O-])[C@@]1(O)C=C(Cl)C=C[C@@H]1O.
What is the InChIKey of (1R,6S)-3-chloro-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylate?
The InChIKey is GFNZQCPQLXPSEU-CAHLUQPWSA-M. The full InChI is InChI=1S/C7H7ClO4/c8-4-1-2-5(9)7(12,3-4)6(10)11/h1-3,5,9,12H,(H,10,11)/p-1/t5-,7+/m0/s1.
What are the key properties of (1R,6S)-3-chloro-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylate?
(1R,6S)-3-chloro-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylate has a molecular weight of 189.57 g/mol, XLogP of -1.48, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-3-chloro-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 25202963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).