(4S,5R)-4,5-dihydroxy-3-oxocyclohexene-1-carboxylate

C7H7O5- — CID 5460360

IUPAC(4S,5R)-4,5-dihydroxy-3-oxocyclohexene-1-carboxylate
SMILESO=C([O-])C1=CC(=O)[C@@H](O)[C@H](O)C1
InChIInChI=1S/C7H8O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,5-6,9-10H,2H2,(H,11,12)/p-1/t5-,6-/m1/s1
InChIKeySLWWJZMPHJJOPH-PHDIDXHHSA-M
MW171.13 g/mol
LogP-2.64
Rot. Bonds1

About (4S,5R)-4,5-dihydroxy-3-oxocyclohexene-1-carboxylate

(4S,5R)-4,5-dihydroxy-3-oxocyclohexene-1-carboxylate (PubChem CID 5460360) has the molecular formula C7H7O5- and a molecular weight of 171.13 g/mol. Its IUPAC name is (4S,5R)-4,5-dihydroxy-3-oxocyclohexene-1-carboxylate.

Molecular Properties

Compound Name(4S,5R)-4,5-dihydroxy-3-oxocyclohexene-1-carboxylate
PubChem CID5460360
Molecular FormulaC7H7O5-
Molecular Weight171.13 g/mol
Exact Mass171.03
IUPAC Name(4S,5R)-4,5-dihydroxy-3-oxocyclohexene-1-carboxylate
SMILESO=C([O-])C1=CC(=O)[C@@H](O)[C@H](O)C1
InChIInChI=1S/C7H8O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,5-6,9-10H,2H2,(H,11,12)/p-1/t5-,6-/m1/s1
InChIKeySLWWJZMPHJJOPH-PHDIDXHHSA-M
XLogP-2.64
TPSA97.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.13
LogP ≤ 5-2.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4S,5R)-4,5-dihydroxy-3-oxocyclohexene-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Shikimic Acid
CID 8742
3-Dehydroshikimate
CID 439774
Shikimate
CID 7057976
Valienone
CID 11116543
3,4,5-Trihydroxy-1-cyclohexene-1-carboxylic acid
CID 1094
(5R)-3,4,5-trihydroxycyclohexene-1-carboxylic acid
CID 49867941
2-Bromo-3-dehydroshikimic acid
CID 10422251
(+)-Shikimic acid
CID 10986763
4,5,6-Trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-one
CID 21021682
4,5-Dihydroxy-3-oxocyclohexene-1-carboxylic acid
CID 80
(4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-one
CID 191045
Epishikimic acid
CID 11332752

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4,5-dihydroxy-3-oxocyclohexene-1-carboxylate?
The IUPAC name of (4S,5R)-4,5-dihydroxy-3-oxocyclohexene-1-carboxylate (CID 5460360) is (4S,5R)-4,5-dihydroxy-3-oxocyclohexene-1-carboxylate.
What is the SMILES notation for (4S,5R)-4,5-dihydroxy-3-oxocyclohexene-1-carboxylate?
The canonical SMILES for (4S,5R)-4,5-dihydroxy-3-oxocyclohexene-1-carboxylate is O=C([O-])C1=CC(=O)[C@@H](O)[C@H](O)C1.
What is the InChIKey of (4S,5R)-4,5-dihydroxy-3-oxocyclohexene-1-carboxylate?
The InChIKey is SLWWJZMPHJJOPH-PHDIDXHHSA-M. The full InChI is InChI=1S/C7H8O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,5-6,9-10H,2H2,(H,11,12)/p-1/t5-,6-/m1/s1.
What are the key properties of (4S,5R)-4,5-dihydroxy-3-oxocyclohexene-1-carboxylate?
(4S,5R)-4,5-dihydroxy-3-oxocyclohexene-1-carboxylate has a molecular weight of 171.13 g/mol, XLogP of -2.64, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4,5-dihydroxy-3-oxocyclohexene-1-carboxylate is sourced from PubChem (CID 5460360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).