(1R,4R,5R)-1,4,5-trihydroxy-3-(3-hydroxyphenyl)cyclohex-2-ene-1-carboxylic acid

C13H14O6 — CID 11196378

IUPAC(1R,4R,5R)-1,4,5-trihydroxy-3-(3-hydroxyphenyl)cyclohex-2-ene-1-carboxylic acid
SMILESO=C(O)[C@]1(O)C=C(c2cccc(O)c2)[C@@H](O)[C@H](O)C1
InChIInChI=1S/C13H14O6/c14-8-3-1-2-7(4-8)9-5-13(19,12(17)18)6-10(15)11(9)16/h1-5,10-11,14-16,19H,6H2,(H,17,18)/t10-,11-,13+/m1/s1
InChIKeyXHSZRILSOKSGFY-WZRBSPASSA-N
MW266.25 g/mol
LogP-0.28
Rot. Bonds2

About (1R,4R,5R)-1,4,5-trihydroxy-3-(3-hydroxyphenyl)cyclohex-2-ene-1-carboxylic acid

(1R,4R,5R)-1,4,5-trihydroxy-3-(3-hydroxyphenyl)cyclohex-2-ene-1-carboxylic acid (PubChem CID 11196378) has the molecular formula C13H14O6 and a molecular weight of 266.25 g/mol. Its IUPAC name is (1R,4R,5R)-1,4,5-trihydroxy-3-(3-hydroxyphenyl)cyclohex-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,4R,5R)-1,4,5-trihydroxy-3-(3-hydroxyphenyl)cyclohex-2-ene-1-carboxylic acid
PubChem CID11196378
Molecular FormulaC13H14O6
Molecular Weight266.25 g/mol
Exact Mass266.08
IUPAC Name(1R,4R,5R)-1,4,5-trihydroxy-3-(3-hydroxyphenyl)cyclohex-2-ene-1-carboxylic acid
SMILESO=C(O)[C@]1(O)C=C(c2cccc(O)c2)[C@@H](O)[C@H](O)C1
InChIInChI=1S/C13H14O6/c14-8-3-1-2-7(4-8)9-5-13(19,12(17)18)6-10(15)11(9)16/h1-5,10-11,14-16,19H,6H2,(H,17,18)/t10-,11-,13+/m1/s1
InChIKeyXHSZRILSOKSGFY-WZRBSPASSA-N
XLogP-0.28
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 5-0.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,4R,5R)-1,4,5-trihydroxy-3-(3-hydroxyphenyl)cyclohex-2-ene-1-carboxylic acid?
The IUPAC name of (1R,4R,5R)-1,4,5-trihydroxy-3-(3-hydroxyphenyl)cyclohex-2-ene-1-carboxylic acid (CID 11196378) is (1R,4R,5R)-1,4,5-trihydroxy-3-(3-hydroxyphenyl)cyclohex-2-ene-1-carboxylic acid.
What is the SMILES notation for (1R,4R,5R)-1,4,5-trihydroxy-3-(3-hydroxyphenyl)cyclohex-2-ene-1-carboxylic acid?
The canonical SMILES for (1R,4R,5R)-1,4,5-trihydroxy-3-(3-hydroxyphenyl)cyclohex-2-ene-1-carboxylic acid is O=C(O)[C@]1(O)C=C(c2cccc(O)c2)[C@@H](O)[C@H](O)C1.
What is the InChIKey of (1R,4R,5R)-1,4,5-trihydroxy-3-(3-hydroxyphenyl)cyclohex-2-ene-1-carboxylic acid?
The InChIKey is XHSZRILSOKSGFY-WZRBSPASSA-N. The full InChI is InChI=1S/C13H14O6/c14-8-3-1-2-7(4-8)9-5-13(19,12(17)18)6-10(15)11(9)16/h1-5,10-11,14-16,19H,6H2,(H,17,18)/t10-,11-,13+/m1/s1.
What are the key properties of (1R,4R,5R)-1,4,5-trihydroxy-3-(3-hydroxyphenyl)cyclohex-2-ene-1-carboxylic acid?
(1R,4R,5R)-1,4,5-trihydroxy-3-(3-hydroxyphenyl)cyclohex-2-ene-1-carboxylic acid has a molecular weight of 266.25 g/mol, XLogP of -0.28, 2 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5R)-1,4,5-trihydroxy-3-(3-hydroxyphenyl)cyclohex-2-ene-1-carboxylic acid is sourced from PubChem (CID 11196378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).