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

C13H14O5 — CID 6480940

IUPAC(1R,4R,5R)-1,4,5-trihydroxy-3-phenylcyclohex-2-ene-1-carboxylic acid
SMILESO=C(O)[C@]1(O)C=C(c2ccccc2)[C@@H](O)[C@H](O)C1
InChIInChI=1S/C13H14O5/c14-10-7-13(18,12(16)17)6-9(11(10)15)8-4-2-1-3-5-8/h1-6,10-11,14-15,18H,7H2,(H,16,17)/t10-,11-,13+/m1/s1
InChIKeyAYGIVMMGRZDUTI-WZRBSPASSA-N
MW250.25 g/mol
LogP0.01
Rot. Bonds2

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

(1R,4R,5R)-1,4,5-trihydroxy-3-phenylcyclohex-2-ene-1-carboxylic acid (PubChem CID 6480940) has the molecular formula C13H14O5 and a molecular weight of 250.25 g/mol. Its IUPAC name is (1R,4R,5R)-1,4,5-trihydroxy-3-phenylcyclohex-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,4R,5R)-1,4,5-trihydroxy-3-phenylcyclohex-2-ene-1-carboxylic acid
PubChem CID6480940
Molecular FormulaC13H14O5
Molecular Weight250.25 g/mol
Exact Mass250.08
IUPAC Name(1R,4R,5R)-1,4,5-trihydroxy-3-phenylcyclohex-2-ene-1-carboxylic acid
SMILESO=C(O)[C@]1(O)C=C(c2ccccc2)[C@@H](O)[C@H](O)C1
InChIInChI=1S/C13H14O5/c14-10-7-13(18,12(16)17)6-9(11(10)15)8-4-2-1-3-5-8/h1-6,10-11,14-15,18H,7H2,(H,16,17)/t10-,11-,13+/m1/s1
InChIKeyAYGIVMMGRZDUTI-WZRBSPASSA-N
XLogP0.01
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 50.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,4R,5R)-1,4,5-trihydroxy-3-phenylcyclohex-2-ene-1-carboxylic acid?
The IUPAC name of (1R,4R,5R)-1,4,5-trihydroxy-3-phenylcyclohex-2-ene-1-carboxylic acid (CID 6480940) is (1R,4R,5R)-1,4,5-trihydroxy-3-phenylcyclohex-2-ene-1-carboxylic acid.
What is the SMILES notation for (1R,4R,5R)-1,4,5-trihydroxy-3-phenylcyclohex-2-ene-1-carboxylic acid?
The canonical SMILES for (1R,4R,5R)-1,4,5-trihydroxy-3-phenylcyclohex-2-ene-1-carboxylic acid is O=C(O)[C@]1(O)C=C(c2ccccc2)[C@@H](O)[C@H](O)C1.
What is the InChIKey of (1R,4R,5R)-1,4,5-trihydroxy-3-phenylcyclohex-2-ene-1-carboxylic acid?
The InChIKey is AYGIVMMGRZDUTI-WZRBSPASSA-N. The full InChI is InChI=1S/C13H14O5/c14-10-7-13(18,12(16)17)6-9(11(10)15)8-4-2-1-3-5-8/h1-6,10-11,14-15,18H,7H2,(H,16,17)/t10-,11-,13+/m1/s1.
What are the key properties of (1R,4R,5R)-1,4,5-trihydroxy-3-phenylcyclohex-2-ene-1-carboxylic acid?
(1R,4R,5R)-1,4,5-trihydroxy-3-phenylcyclohex-2-ene-1-carboxylic acid has a molecular weight of 250.25 g/mol, XLogP of 0.01, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5R)-1,4,5-trihydroxy-3-phenylcyclohex-2-ene-1-carboxylic acid is sourced from PubChem (CID 6480940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).