5-methyl-6-oxo-3,4,4a,5,7,8,9,10a-octahydro-2H-pyrano[2,3-b]chromene-8-carboxylic acid

C14H18O5 — CID 21342029

IUPAC5-methyl-6-oxo-3,4,4a,5,7,8,9,10a-octahydro-2H-pyrano[2,3-b]chromene-8-carboxylic acid
SMILESCC1C2=C(CC(C(=O)O)CC2=O)OC2OCCCC21
InChIInChI=1S/C14H18O5/c1-7-9-3-2-4-18-14(9)19-11-6-8(13(16)17)5-10(15)12(7)11/h7-9,14H,2-6H2,1H3,(H,16,17)
InChIKeyCPPWCOFVYZTFBW-UHFFFAOYSA-N
MW266.29 g/mol
LogP1.72
Rot. Bonds1

About 5-methyl-6-oxo-3,4,4a,5,7,8,9,10a-octahydro-2H-pyrano[2,3-b]chromene-8-carboxylic acid

5-methyl-6-oxo-3,4,4a,5,7,8,9,10a-octahydro-2H-pyrano[2,3-b]chromene-8-carboxylic acid (PubChem CID 21342029) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is 5-methyl-6-oxo-3,4,4a,5,7,8,9,10a-octahydro-2H-pyrano[2,3-b]chromene-8-carboxylic acid.

Molecular Properties

Compound Name5-methyl-6-oxo-3,4,4a,5,7,8,9,10a-octahydro-2H-pyrano[2,3-b]chromene-8-carboxylic acid
PubChem CID21342029
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Name5-methyl-6-oxo-3,4,4a,5,7,8,9,10a-octahydro-2H-pyrano[2,3-b]chromene-8-carboxylic acid
SMILESCC1C2=C(CC(C(=O)O)CC2=O)OC2OCCCC21
InChIInChI=1S/C14H18O5/c1-7-9-3-2-4-18-14(9)19-11-6-8(13(16)17)5-10(15)12(7)11/h7-9,14H,2-6H2,1H3,(H,16,17)
InChIKeyCPPWCOFVYZTFBW-UHFFFAOYSA-N
XLogP1.72
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-methyl-6-oxo-3,4,4a,5,7,8,9,10a-octahydro-2H-pyrano[2,3-b]chromene-8-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,9S,12S)-9-hydroxy-12-[(2-methylpropan-2-yl)oxy]-8,11-dioxatricyclo[7.3.1.02,7]tridec-2(7)-en-3-one
CID 139043967
(4aR,10aS)-3,4,4a,5,7,8,9,10a-octahydro-2H-pyrano[2,3-b]chromen-6-one
CID 139093736
2,3,4-Trimethyl-5-oxo-2,3,4,6,7,8-hexahydrochromene-7-carboxylic acid
CID 21342003
4-Methyl-5-oxo-2,3,3a,4,6,7,8,9a-octahydrofuro[2,3-b]chromene-7-carboxylic acid
CID 21342030
5-Oxo-4-propyl-2,3,3a,4,6,7,8,9a-octahydrofuro[2,3-b]chromene-7-carboxylic acid
CID 9795693
4-Hexyl-2-[(2-methylpropan-2-yl)oxy]-5-oxo-2,3,4,6,7,8-hexahydrochromene-7-carboxylic acid
CID 11110953

Frequently Asked Questions

What is the IUPAC name of 5-methyl-6-oxo-3,4,4a,5,7,8,9,10a-octahydro-2H-pyrano[2,3-b]chromene-8-carboxylic acid?
The IUPAC name of 5-methyl-6-oxo-3,4,4a,5,7,8,9,10a-octahydro-2H-pyrano[2,3-b]chromene-8-carboxylic acid (CID 21342029) is 5-methyl-6-oxo-3,4,4a,5,7,8,9,10a-octahydro-2H-pyrano[2,3-b]chromene-8-carboxylic acid.
What is the SMILES notation for 5-methyl-6-oxo-3,4,4a,5,7,8,9,10a-octahydro-2H-pyrano[2,3-b]chromene-8-carboxylic acid?
The canonical SMILES for 5-methyl-6-oxo-3,4,4a,5,7,8,9,10a-octahydro-2H-pyrano[2,3-b]chromene-8-carboxylic acid is CC1C2=C(CC(C(=O)O)CC2=O)OC2OCCCC21.
What is the InChIKey of 5-methyl-6-oxo-3,4,4a,5,7,8,9,10a-octahydro-2H-pyrano[2,3-b]chromene-8-carboxylic acid?
The InChIKey is CPPWCOFVYZTFBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O5/c1-7-9-3-2-4-18-14(9)19-11-6-8(13(16)17)5-10(15)12(7)11/h7-9,14H,2-6H2,1H3,(H,16,17).
What are the key properties of 5-methyl-6-oxo-3,4,4a,5,7,8,9,10a-octahydro-2H-pyrano[2,3-b]chromene-8-carboxylic acid?
5-methyl-6-oxo-3,4,4a,5,7,8,9,10a-octahydro-2H-pyrano[2,3-b]chromene-8-carboxylic acid has a molecular weight of 266.29 g/mol, XLogP of 1.72, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-6-oxo-3,4,4a,5,7,8,9,10a-octahydro-2H-pyrano[2,3-b]chromene-8-carboxylic acid is sourced from PubChem (CID 21342029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).