(5S,6R)-5,6-dihydroxycyclohexa-1,3-diene-1,2-dicarboxylate

C8H6O6-2 — CID 25245054

IUPAC(5S,6R)-5,6-dihydroxycyclohexa-1,3-diene-1,2-dicarboxylate
SMILESO=C([O-])C1=C(C(=O)[O-])[C@@H](O)[C@@H](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)/p-2/t4-,6-/m0/s1
InChIKeySBNAJYFFJXNDIG-NJGYIYPDSA-L
MW198.13 g/mol
LogP-3.93
Rot. Bonds2

About (5S,6R)-5,6-dihydroxycyclohexa-1,3-diene-1,2-dicarboxylate

(5S,6R)-5,6-dihydroxycyclohexa-1,3-diene-1,2-dicarboxylate (PubChem CID 25245054) has the molecular formula C8H6O6-2 and a molecular weight of 198.13 g/mol. Its IUPAC name is (5S,6R)-5,6-dihydroxycyclohexa-1,3-diene-1,2-dicarboxylate.

Molecular Properties

Compound Name(5S,6R)-5,6-dihydroxycyclohexa-1,3-diene-1,2-dicarboxylate
PubChem CID25245054
Molecular FormulaC8H6O6-2
Molecular Weight198.13 g/mol
Exact Mass198.02
IUPAC Name(5S,6R)-5,6-dihydroxycyclohexa-1,3-diene-1,2-dicarboxylate
SMILESO=C([O-])C1=C(C(=O)[O-])[C@@H](O)[C@@H](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)/p-2/t4-,6-/m0/s1
InChIKeySBNAJYFFJXNDIG-NJGYIYPDSA-L
XLogP-3.93
TPSA120.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.13
LogP ≤ 5-3.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5S,6R)-5,6-dihydroxycyclohexa-1,3-diene-1,2-dicarboxylate?
The IUPAC name of (5S,6R)-5,6-dihydroxycyclohexa-1,3-diene-1,2-dicarboxylate (CID 25245054) is (5S,6R)-5,6-dihydroxycyclohexa-1,3-diene-1,2-dicarboxylate.
What is the SMILES notation for (5S,6R)-5,6-dihydroxycyclohexa-1,3-diene-1,2-dicarboxylate?
The canonical SMILES for (5S,6R)-5,6-dihydroxycyclohexa-1,3-diene-1,2-dicarboxylate is O=C([O-])C1=C(C(=O)[O-])[C@@H](O)[C@@H](O)C=C1.
What is the InChIKey of (5S,6R)-5,6-dihydroxycyclohexa-1,3-diene-1,2-dicarboxylate?
The InChIKey is SBNAJYFFJXNDIG-NJGYIYPDSA-L. 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)/p-2/t4-,6-/m0/s1.
What are the key properties of (5S,6R)-5,6-dihydroxycyclohexa-1,3-diene-1,2-dicarboxylate?
(5S,6R)-5,6-dihydroxycyclohexa-1,3-diene-1,2-dicarboxylate has a molecular weight of 198.13 g/mol, XLogP of -3.93, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R)-5,6-dihydroxycyclohexa-1,3-diene-1,2-dicarboxylate is sourced from PubChem (CID 25245054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).