(3R,4S,5R)-3,4,5-trihydroxycyclohexene-1-carboxylate

C7H9O5- — CID 7057976

IUPAC(3R,4S,5R)-3,4,5-trihydroxycyclohexene-1-carboxylate
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)/p-1/t4-,5-,6-/m1/s1
InChIKeyJXOHGGNKMLTUBP-HSUXUTPPSA-M
MW173.14 g/mol
LogP-2.85
Rot. Bonds1

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

(3R,4S,5R)-3,4,5-trihydroxycyclohexene-1-carboxylate (PubChem CID 7057976) has the molecular formula C7H9O5- and a molecular weight of 173.14 g/mol. Its IUPAC name is (3R,4S,5R)-3,4,5-trihydroxycyclohexene-1-carboxylate.

Molecular Properties

Compound Name(3R,4S,5R)-3,4,5-trihydroxycyclohexene-1-carboxylate
PubChem CID7057976
Molecular FormulaC7H9O5-
Molecular Weight173.14 g/mol
Exact Mass173.05
IUPAC Name(3R,4S,5R)-3,4,5-trihydroxycyclohexene-1-carboxylate
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)/p-1/t4-,5-,6-/m1/s1
InChIKeyJXOHGGNKMLTUBP-HSUXUTPPSA-M
XLogP-2.85
TPSA100.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.14
LogP ≤ 5-2.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

Shikimic Acid
CID 8742
3-Dehydroshikimate
CID 439774
Shikimate-3-Phosphate
CID 121947
3-Phosphoshikimate
CID 14506806
Npc313364
CID 5460360
3,4,5-Trihydroxy-1-cyclohexene-1-carboxylic acid
CID 1094
(1r,4r,5r)-1,4,5-Trihydroxy-3-(2-Hydroxy)ethylcyclohex-2-Ene-1-Carboxylic Acid
CID 73441656
(5R)-3,4,5-trihydroxycyclohexene-1-carboxylic acid
CID 49867941
Methyl 3,4,5-trihydroxycyclohexene-1-carboxylate
CID 430652
3-(cis-5,6-Dihydroxycyclohexa-1,3-dien-1-yl)propanoate
CID 9543127
(1r,4r,5r)-1,4,5-Trihydroxy-3-Hydroxymethylcyclohex-2-Ene-1-Carboxylic Acid
CID 73441655
Shikimic acid-3-phosphate
CID 1095

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R)-3,4,5-trihydroxycyclohexene-1-carboxylate?
The IUPAC name of (3R,4S,5R)-3,4,5-trihydroxycyclohexene-1-carboxylate (CID 7057976) is (3R,4S,5R)-3,4,5-trihydroxycyclohexene-1-carboxylate.
What is the SMILES notation for (3R,4S,5R)-3,4,5-trihydroxycyclohexene-1-carboxylate?
The canonical SMILES for (3R,4S,5R)-3,4,5-trihydroxycyclohexene-1-carboxylate is O=C([O-])C1=C[C@@H](O)[C@@H](O)[C@H](O)C1.
What is the InChIKey of (3R,4S,5R)-3,4,5-trihydroxycyclohexene-1-carboxylate?
The InChIKey is JXOHGGNKMLTUBP-HSUXUTPPSA-M. 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)/p-1/t4-,5-,6-/m1/s1.
What are the key properties of (3R,4S,5R)-3,4,5-trihydroxycyclohexene-1-carboxylate?
(3R,4S,5R)-3,4,5-trihydroxycyclohexene-1-carboxylate has a molecular weight of 173.14 g/mol, XLogP of -2.85, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R)-3,4,5-trihydroxycyclohexene-1-carboxylate is sourced from PubChem (CID 7057976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).