(2R)-5-(2-hydroxyethyl)-2,6-dimethyl-4,7-dioxo-1,3-dihydroindene-2-carboxylic acid

C14H16O5 — CID 11369076

IUPAC(2R)-5-(2-hydroxyethyl)-2,6-dimethyl-4,7-dioxo-1,3-dihydroindene-2-carboxylic acid
SMILESCC1=C(CCO)C(=O)C2=C(C[C@@](C)(C(=O)O)C2)C1=O
InChIInChI=1S/C14H16O5/c1-7-8(3-4-15)12(17)10-6-14(2,13(18)19)5-9(10)11(7)16/h15H,3-6H2,1-2H3,(H,18,19)/t14-/m1/s1
InChIKeyVARWYGCUQOXJRL-CQSZACIVSA-N
MW264.28 g/mol
LogP1.02
Rot. Bonds3

About (2R)-5-(2-hydroxyethyl)-2,6-dimethyl-4,7-dioxo-1,3-dihydroindene-2-carboxylic acid

(2R)-5-(2-hydroxyethyl)-2,6-dimethyl-4,7-dioxo-1,3-dihydroindene-2-carboxylic acid (PubChem CID 11369076) has the molecular formula C14H16O5 and a molecular weight of 264.28 g/mol. Its IUPAC name is (2R)-5-(2-hydroxyethyl)-2,6-dimethyl-4,7-dioxo-1,3-dihydroindene-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-5-(2-hydroxyethyl)-2,6-dimethyl-4,7-dioxo-1,3-dihydroindene-2-carboxylic acid
PubChem CID11369076
Molecular FormulaC14H16O5
Molecular Weight264.28 g/mol
Exact Mass264.10
IUPAC Name(2R)-5-(2-hydroxyethyl)-2,6-dimethyl-4,7-dioxo-1,3-dihydroindene-2-carboxylic acid
SMILESCC1=C(CCO)C(=O)C2=C(C[C@@](C)(C(=O)O)C2)C1=O
InChIInChI=1S/C14H16O5/c1-7-8(3-4-15)12(17)10-6-14(2,13(18)19)5-9(10)11(7)16/h15H,3-6H2,1-2H3,(H,18,19)/t14-/m1/s1
InChIKeyVARWYGCUQOXJRL-CQSZACIVSA-N
XLogP1.02
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-5-(2-hydroxyethyl)-2,6-dimethyl-4,7-dioxo-1,3-dihydroindene-2-carboxylic acid?
The IUPAC name of (2R)-5-(2-hydroxyethyl)-2,6-dimethyl-4,7-dioxo-1,3-dihydroindene-2-carboxylic acid (CID 11369076) is (2R)-5-(2-hydroxyethyl)-2,6-dimethyl-4,7-dioxo-1,3-dihydroindene-2-carboxylic acid.
What is the SMILES notation for (2R)-5-(2-hydroxyethyl)-2,6-dimethyl-4,7-dioxo-1,3-dihydroindene-2-carboxylic acid?
The canonical SMILES for (2R)-5-(2-hydroxyethyl)-2,6-dimethyl-4,7-dioxo-1,3-dihydroindene-2-carboxylic acid is CC1=C(CCO)C(=O)C2=C(C[C@@](C)(C(=O)O)C2)C1=O.
What is the InChIKey of (2R)-5-(2-hydroxyethyl)-2,6-dimethyl-4,7-dioxo-1,3-dihydroindene-2-carboxylic acid?
The InChIKey is VARWYGCUQOXJRL-CQSZACIVSA-N. The full InChI is InChI=1S/C14H16O5/c1-7-8(3-4-15)12(17)10-6-14(2,13(18)19)5-9(10)11(7)16/h15H,3-6H2,1-2H3,(H,18,19)/t14-/m1/s1.
What are the key properties of (2R)-5-(2-hydroxyethyl)-2,6-dimethyl-4,7-dioxo-1,3-dihydroindene-2-carboxylic acid?
(2R)-5-(2-hydroxyethyl)-2,6-dimethyl-4,7-dioxo-1,3-dihydroindene-2-carboxylic acid has a molecular weight of 264.28 g/mol, XLogP of 1.02, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-(2-hydroxyethyl)-2,6-dimethyl-4,7-dioxo-1,3-dihydroindene-2-carboxylic acid is sourced from PubChem (CID 11369076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).