(3R,4R)-3-(1-carboxy-2,2-difluoroethenoxy)-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid

C10H8F2O6 — CID 142110891

IUPAC(3R,4R)-3-(1-carboxy-2,2-difluoroethenoxy)-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid
SMILESO=C(O)C1=C[C@@H](OC(C(=O)O)=C(F)F)[C@H](O)C=C1
InChIInChI=1S/C10H8F2O6/c11-8(12)7(10(16)17)18-6-3-4(9(14)15)1-2-5(6)13/h1-3,5-6,13H,(H,14,15)(H,16,17)/t5-,6-/m1/s1
InChIKeyWQGAPVYOBKMRDP-PHDIDXHHSA-N
MW262.16 g/mol
LogP0.51
Rot. Bonds4

About (3R,4R)-3-(1-carboxy-2,2-difluoroethenoxy)-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid

(3R,4R)-3-(1-carboxy-2,2-difluoroethenoxy)-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid (PubChem CID 142110891) has the molecular formula C10H8F2O6 and a molecular weight of 262.16 g/mol. Its IUPAC name is (3R,4R)-3-(1-carboxy-2,2-difluoroethenoxy)-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-3-(1-carboxy-2,2-difluoroethenoxy)-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid
PubChem CID142110891
Molecular FormulaC10H8F2O6
Molecular Weight262.16 g/mol
Exact Mass262.03
IUPAC Name(3R,4R)-3-(1-carboxy-2,2-difluoroethenoxy)-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid
SMILESO=C(O)C1=C[C@@H](OC(C(=O)O)=C(F)F)[C@H](O)C=C1
InChIInChI=1S/C10H8F2O6/c11-8(12)7(10(16)17)18-6-3-4(9(14)15)1-2-5(6)13/h1-3,5-6,13H,(H,14,15)(H,16,17)/t5-,6-/m1/s1
InChIKeyWQGAPVYOBKMRDP-PHDIDXHHSA-N
XLogP0.51
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.16
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-(1-carboxy-2,2-difluoroethenoxy)-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid?
The IUPAC name of (3R,4R)-3-(1-carboxy-2,2-difluoroethenoxy)-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid (CID 142110891) is (3R,4R)-3-(1-carboxy-2,2-difluoroethenoxy)-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid.
What is the SMILES notation for (3R,4R)-3-(1-carboxy-2,2-difluoroethenoxy)-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid?
The canonical SMILES for (3R,4R)-3-(1-carboxy-2,2-difluoroethenoxy)-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid is O=C(O)C1=C[C@@H](OC(C(=O)O)=C(F)F)[C@H](O)C=C1.
What is the InChIKey of (3R,4R)-3-(1-carboxy-2,2-difluoroethenoxy)-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid?
The InChIKey is WQGAPVYOBKMRDP-PHDIDXHHSA-N. The full InChI is InChI=1S/C10H8F2O6/c11-8(12)7(10(16)17)18-6-3-4(9(14)15)1-2-5(6)13/h1-3,5-6,13H,(H,14,15)(H,16,17)/t5-,6-/m1/s1.
What are the key properties of (3R,4R)-3-(1-carboxy-2,2-difluoroethenoxy)-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid?
(3R,4R)-3-(1-carboxy-2,2-difluoroethenoxy)-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid has a molecular weight of 262.16 g/mol, XLogP of 0.51, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-(1-carboxy-2,2-difluoroethenoxy)-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid is sourced from PubChem (CID 142110891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).