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

C7H10O5 — CID 59869332

IUPAC(3R,4S,5R)-3-deuterio-3,4,5-trihydroxycyclohexene-1-carboxylic acid
SMILES[2H][C@@]1(O)C=C(C(=O)O)C[C@@H](O)[C@@H]1O
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/i4D
InChIKeyJXOHGGNKMLTUBP-JAKCYVLZSA-N
MW175.16 g/mol
LogP-1.52
Rot. Bonds1

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

(3R,4S,5R)-3-deuterio-3,4,5-trihydroxycyclohexene-1-carboxylic acid (PubChem CID 59869332) has the molecular formula C7H10O5 and a molecular weight of 175.16 g/mol. Its IUPAC name is (3R,4S,5R)-3-deuterio-3,4,5-trihydroxycyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4S,5R)-3-deuterio-3,4,5-trihydroxycyclohexene-1-carboxylic acid
PubChem CID59869332
Molecular FormulaC7H10O5
Molecular Weight175.16 g/mol
Exact Mass175.06
IUPAC Name(3R,4S,5R)-3-deuterio-3,4,5-trihydroxycyclohexene-1-carboxylic acid
SMILES[2H][C@@]1(O)C=C(C(=O)O)C[C@@H](O)[C@@H]1O
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/i4D
InChIKeyJXOHGGNKMLTUBP-JAKCYVLZSA-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 ≤ 500175.16
LogP ≤ 5-1.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4,5-dihydroxy-3-phosphonooxycyclohexene-1-carboxylic acid
CID 1095
2-[bis(2-hydroxyethyl)amino]ethanol;3,4,5-trihydroxycyclohexene-1-carboxylic acid
CID 173189195
(3S)-3-chlorocyclobutene-1-carboxylic acid
CID 134533701
(3R,4R,5S)-4,5-diamino-3-hydroxycyclohexene-1-carboxylic acid
CID 68821914
(3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)cyclohexene-1-carboxylic acid
CID 15730597
3-hydroxy-4,5-dimethylcyclohexene-1-carboxylic acid
CID 59477067
(3R,4S,5R)-4,5-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxycyclohexene-1-carboxylic acid
CID 10449030
(1S,5R,6S)-5-hydroxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylic acid
CID 87931543
(2R,3aR,7S,7aS)-7-hydroxy-2-methyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylic acid
CID 163156555
3,4-dihydroxy-5-sulfooxycyclohexene-1-carboxylic acid
CID 131836363
(3R,4S,5R)-4,5-dihydroxy-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexene-1-carboxylic acid
CID 71447328
4-hydroxy-5-methyl-3-phosphonooxycyclohexene-1-carboxylic acid
CID 162154749

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R)-3-deuterio-3,4,5-trihydroxycyclohexene-1-carboxylic acid?
The IUPAC name of (3R,4S,5R)-3-deuterio-3,4,5-trihydroxycyclohexene-1-carboxylic acid (CID 59869332) is (3R,4S,5R)-3-deuterio-3,4,5-trihydroxycyclohexene-1-carboxylic acid.
What is the SMILES notation for (3R,4S,5R)-3-deuterio-3,4,5-trihydroxycyclohexene-1-carboxylic acid?
The canonical SMILES for (3R,4S,5R)-3-deuterio-3,4,5-trihydroxycyclohexene-1-carboxylic acid is [2H][C@@]1(O)C=C(C(=O)O)C[C@@H](O)[C@@H]1O.
What is the InChIKey of (3R,4S,5R)-3-deuterio-3,4,5-trihydroxycyclohexene-1-carboxylic acid?
The InChIKey is JXOHGGNKMLTUBP-JAKCYVLZSA-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/i4D.
What are the key properties of (3R,4S,5R)-3-deuterio-3,4,5-trihydroxycyclohexene-1-carboxylic acid?
(3R,4S,5R)-3-deuterio-3,4,5-trihydroxycyclohexene-1-carboxylic acid has a molecular weight of 175.16 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,4S,5R)-3-deuterio-3,4,5-trihydroxycyclohexene-1-carboxylic acid is sourced from PubChem (CID 59869332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).