(1R,4R,5R)-3-(3,5-difluorophenyl)-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid

C13H12F2O5 — CID 6480947

IUPAC(1R,4R,5R)-3-(3,5-difluorophenyl)-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid
SMILESO=C(O)[C@]1(O)C=C(c2cc(F)cc(F)c2)[C@@H](O)[C@H](O)C1
InChIInChI=1S/C13H12F2O5/c14-7-1-6(2-8(15)3-7)9-4-13(20,12(18)19)5-10(16)11(9)17/h1-4,10-11,16-17,20H,5H2,(H,18,19)/t10-,11-,13+/m1/s1
InChIKeyHUDLVPWXKFMNTQ-WZRBSPASSA-N
MW286.23 g/mol
LogP0.29
Rot. Bonds2

About (1R,4R,5R)-3-(3,5-difluorophenyl)-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid

(1R,4R,5R)-3-(3,5-difluorophenyl)-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid (PubChem CID 6480947) has the molecular formula C13H12F2O5 and a molecular weight of 286.23 g/mol. Its IUPAC name is (1R,4R,5R)-3-(3,5-difluorophenyl)-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,4R,5R)-3-(3,5-difluorophenyl)-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid
PubChem CID6480947
Molecular FormulaC13H12F2O5
Molecular Weight286.23 g/mol
Exact Mass286.07
IUPAC Name(1R,4R,5R)-3-(3,5-difluorophenyl)-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid
SMILESO=C(O)[C@]1(O)C=C(c2cc(F)cc(F)c2)[C@@H](O)[C@H](O)C1
InChIInChI=1S/C13H12F2O5/c14-7-1-6(2-8(15)3-7)9-4-13(20,12(18)19)5-10(16)11(9)17/h1-4,10-11,16-17,20H,5H2,(H,18,19)/t10-,11-,13+/m1/s1
InChIKeyHUDLVPWXKFMNTQ-WZRBSPASSA-N
XLogP0.29
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.23
LogP ≤ 50.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,4R,5R)-3-(3,5-difluorophenyl)-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid?
The IUPAC name of (1R,4R,5R)-3-(3,5-difluorophenyl)-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid (CID 6480947) is (1R,4R,5R)-3-(3,5-difluorophenyl)-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid.
What is the SMILES notation for (1R,4R,5R)-3-(3,5-difluorophenyl)-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid?
The canonical SMILES for (1R,4R,5R)-3-(3,5-difluorophenyl)-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid is O=C(O)[C@]1(O)C=C(c2cc(F)cc(F)c2)[C@@H](O)[C@H](O)C1.
What is the InChIKey of (1R,4R,5R)-3-(3,5-difluorophenyl)-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid?
The InChIKey is HUDLVPWXKFMNTQ-WZRBSPASSA-N. The full InChI is InChI=1S/C13H12F2O5/c14-7-1-6(2-8(15)3-7)9-4-13(20,12(18)19)5-10(16)11(9)17/h1-4,10-11,16-17,20H,5H2,(H,18,19)/t10-,11-,13+/m1/s1.
What are the key properties of (1R,4R,5R)-3-(3,5-difluorophenyl)-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid?
(1R,4R,5R)-3-(3,5-difluorophenyl)-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid has a molecular weight of 286.23 g/mol, XLogP of 0.29, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5R)-3-(3,5-difluorophenyl)-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid is sourced from PubChem (CID 6480947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).