(3R,4R,5R)-3,4,5-trihydroxycyclohexene-1-carboxylic acid

C7H10O5 — CID 11332752

IUPAC(3R,4R,5R)-3,4,5-trihydroxycyclohexene-1-carboxylic acid
SMILESO=C(O)C1=C[C@@H](O)[C@H](O)[C@H](O)C1
InChIInChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/t4-,5-,6+/m1/s1
InChIKeyJXOHGGNKMLTUBP-PBXRRBTRSA-N
MW174.15 g/mol
LogP-1.52
Rot. Bonds1

About (3R,4R,5R)-3,4,5-trihydroxycyclohexene-1-carboxylic acid

(3R,4R,5R)-3,4,5-trihydroxycyclohexene-1-carboxylic acid (PubChem CID 11332752) has the molecular formula C7H10O5 and a molecular weight of 174.15 g/mol. Its IUPAC name is (3R,4R,5R)-3,4,5-trihydroxycyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4R,5R)-3,4,5-trihydroxycyclohexene-1-carboxylic acid
PubChem CID11332752
Molecular FormulaC7H10O5
Molecular Weight174.15 g/mol
Exact Mass174.05
IUPAC Name(3R,4R,5R)-3,4,5-trihydroxycyclohexene-1-carboxylic acid
SMILESO=C(O)C1=C[C@@H](O)[C@H](O)[C@H](O)C1
InChIInChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/t4-,5-,6+/m1/s1
InChIKeyJXOHGGNKMLTUBP-PBXRRBTRSA-N
XLogP-1.52
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.15
LogP ≤ 5-1.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R)-3,4,5-trihydroxycyclohexene-1-carboxylic acid?
The IUPAC name of (3R,4R,5R)-3,4,5-trihydroxycyclohexene-1-carboxylic acid (CID 11332752) is (3R,4R,5R)-3,4,5-trihydroxycyclohexene-1-carboxylic acid.
What is the SMILES notation for (3R,4R,5R)-3,4,5-trihydroxycyclohexene-1-carboxylic acid?
The canonical SMILES for (3R,4R,5R)-3,4,5-trihydroxycyclohexene-1-carboxylic acid is O=C(O)C1=C[C@@H](O)[C@H](O)[C@H](O)C1.
What is the InChIKey of (3R,4R,5R)-3,4,5-trihydroxycyclohexene-1-carboxylic acid?
The InChIKey is JXOHGGNKMLTUBP-PBXRRBTRSA-N. The full InChI is InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/t4-,5-,6+/m1/s1.
What are the key properties of (3R,4R,5R)-3,4,5-trihydroxycyclohexene-1-carboxylic acid?
(3R,4R,5R)-3,4,5-trihydroxycyclohexene-1-carboxylic acid has a molecular weight of 174.15 g/mol, XLogP of -1.52, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R)-3,4,5-trihydroxycyclohexene-1-carboxylic acid is sourced from PubChem (CID 11332752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).