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

C7H10O5 — CID 10986763

IUPAC(3S,4R,5S)-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-/m0/s1
InChIKeyJXOHGGNKMLTUBP-ZLUOBGJFSA-N
MW174.15 g/mol
LogP-1.52
Rot. Bonds1

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

(3S,4R,5S)-3,4,5-trihydroxycyclohexene-1-carboxylic acid (PubChem CID 10986763) has the molecular formula C7H10O5 and a molecular weight of 174.15 g/mol. Its IUPAC name is (3S,4R,5S)-3,4,5-trihydroxycyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name(3S,4R,5S)-3,4,5-trihydroxycyclohexene-1-carboxylic acid
PubChem CID10986763
Molecular FormulaC7H10O5
Molecular Weight174.15 g/mol
Exact Mass174.05
IUPAC Name(3S,4R,5S)-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-/m0/s1
InChIKeyJXOHGGNKMLTUBP-ZLUOBGJFSA-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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Related Compounds

Shikimic Acid
CID 8742
3-Dehydroshikimate
CID 439774
Shikimate-3-Phosphate
CID 121947
3-Phosphoshikimate
CID 14506806
Npc313364
CID 5460360
Shikimate
CID 7057976
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

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5S)-3,4,5-trihydroxycyclohexene-1-carboxylic acid?
The IUPAC name of (3S,4R,5S)-3,4,5-trihydroxycyclohexene-1-carboxylic acid (CID 10986763) is (3S,4R,5S)-3,4,5-trihydroxycyclohexene-1-carboxylic acid.
What is the SMILES notation for (3S,4R,5S)-3,4,5-trihydroxycyclohexene-1-carboxylic acid?
The canonical SMILES for (3S,4R,5S)-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 (3S,4R,5S)-3,4,5-trihydroxycyclohexene-1-carboxylic acid?
The InChIKey is JXOHGGNKMLTUBP-ZLUOBGJFSA-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-/m0/s1.
What are the key properties of (3S,4R,5S)-3,4,5-trihydroxycyclohexene-1-carboxylic acid?
(3S,4R,5S)-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 (3S,4R,5S)-3,4,5-trihydroxycyclohexene-1-carboxylic acid is sourced from PubChem (CID 10986763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).