3-(4-hydroxyoxolan-3-yl)-2,4-dihydrochromene-3-carboxylic acid

C14H16O5 — CID 114266784

IUPAC3-(4-hydroxyoxolan-3-yl)-2,4-dihydrochromene-3-carboxylic acid
SMILESO=C(O)C1(C2COCC2O)COc2ccccc2C1
InChIInChI=1S/C14H16O5/c15-11-7-18-6-10(11)14(13(16)17)5-9-3-1-2-4-12(9)19-8-14/h1-4,10-11,15H,5-8H2,(H,16,17)
InChIKeyCQDFETDOFLGHGZ-UHFFFAOYSA-N
MW264.28 g/mol
LogP0.70
Rot. Bonds2

About 3-(4-hydroxyoxolan-3-yl)-2,4-dihydrochromene-3-carboxylic acid

3-(4-hydroxyoxolan-3-yl)-2,4-dihydrochromene-3-carboxylic acid (PubChem CID 114266784) has the molecular formula C14H16O5 and a molecular weight of 264.28 g/mol. Its IUPAC name is 3-(4-hydroxyoxolan-3-yl)-2,4-dihydrochromene-3-carboxylic acid.

Molecular Properties

Compound Name3-(4-hydroxyoxolan-3-yl)-2,4-dihydrochromene-3-carboxylic acid
PubChem CID114266784
Molecular FormulaC14H16O5
Molecular Weight264.28 g/mol
Exact Mass264.10
IUPAC Name3-(4-hydroxyoxolan-3-yl)-2,4-dihydrochromene-3-carboxylic acid
SMILESO=C(O)C1(C2COCC2O)COc2ccccc2C1
InChIInChI=1S/C14H16O5/c15-11-7-18-6-10(11)14(13(16)17)5-9-3-1-2-4-12(9)19-8-14/h1-4,10-11,15H,5-8H2,(H,16,17)
InChIKeyCQDFETDOFLGHGZ-UHFFFAOYSA-N
XLogP0.70
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxyoxolan-3-yl)-2,4-dihydrochromene-3-carboxylic acid?
The IUPAC name of 3-(4-hydroxyoxolan-3-yl)-2,4-dihydrochromene-3-carboxylic acid (CID 114266784) is 3-(4-hydroxyoxolan-3-yl)-2,4-dihydrochromene-3-carboxylic acid.
What is the SMILES notation for 3-(4-hydroxyoxolan-3-yl)-2,4-dihydrochromene-3-carboxylic acid?
The canonical SMILES for 3-(4-hydroxyoxolan-3-yl)-2,4-dihydrochromene-3-carboxylic acid is O=C(O)C1(C2COCC2O)COc2ccccc2C1.
What is the InChIKey of 3-(4-hydroxyoxolan-3-yl)-2,4-dihydrochromene-3-carboxylic acid?
The InChIKey is CQDFETDOFLGHGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O5/c15-11-7-18-6-10(11)14(13(16)17)5-9-3-1-2-4-12(9)19-8-14/h1-4,10-11,15H,5-8H2,(H,16,17).
What are the key properties of 3-(4-hydroxyoxolan-3-yl)-2,4-dihydrochromene-3-carboxylic acid?
3-(4-hydroxyoxolan-3-yl)-2,4-dihydrochromene-3-carboxylic acid has a molecular weight of 264.28 g/mol, XLogP of 0.70, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxyoxolan-3-yl)-2,4-dihydrochromene-3-carboxylic acid is sourced from PubChem (CID 114266784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).