4-methyl-5-oxo-2,3,3a,4,6,7,8,9a-octahydrofuro[2,3-b]chromene-7-carboxylic acid

C13H16O5 — CID 21342030

IUPAC4-methyl-5-oxo-2,3,3a,4,6,7,8,9a-octahydrofuro[2,3-b]chromene-7-carboxylic acid
SMILESCC1C2=C(CC(C(=O)O)CC2=O)OC2OCCC21
InChIInChI=1S/C13H16O5/c1-6-8-2-3-17-13(8)18-10-5-7(12(15)16)4-9(14)11(6)10/h6-8,13H,2-5H2,1H3,(H,15,16)
InChIKeyBSCFJBSYUVVHSM-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.33
Rot. Bonds1

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

4-methyl-5-oxo-2,3,3a,4,6,7,8,9a-octahydrofuro[2,3-b]chromene-7-carboxylic acid (PubChem CID 21342030) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is 4-methyl-5-oxo-2,3,3a,4,6,7,8,9a-octahydrofuro[2,3-b]chromene-7-carboxylic acid.

Molecular Properties

Compound Name4-methyl-5-oxo-2,3,3a,4,6,7,8,9a-octahydrofuro[2,3-b]chromene-7-carboxylic acid
PubChem CID21342030
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Name4-methyl-5-oxo-2,3,3a,4,6,7,8,9a-octahydrofuro[2,3-b]chromene-7-carboxylic acid
SMILESCC1C2=C(CC(C(=O)O)CC2=O)OC2OCCC21
InChIInChI=1S/C13H16O5/c1-6-8-2-3-17-13(8)18-10-5-7(12(15)16)4-9(14)11(6)10/h6-8,13H,2-5H2,1H3,(H,15,16)
InChIKeyBSCFJBSYUVVHSM-UHFFFAOYSA-N
XLogP1.33
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

2,3,4-Trimethyl-5-oxo-2,3,4,6,7,8-hexahydrochromene-7-carboxylic acid
CID 21342003
5-methyl-6-oxo-3,4,4a,5,7,8,9,10a-octahydro-2H-pyrano[2,3-b]chromene-8-carboxylic acid
CID 21342029
3,7,7-trimethyl-3,3a,4,6,8,9a-hexahydro-2H-furo[2,3-b]chromen-5-one
CID 70199654
3-Methyl-8-oxo-2,3,3a,4,5,6,7,9a-octahydrofuro[2,3-b]chromene-6-carbaldehyde
CID 91485092
5-Oxo-4-propyl-2,3,3a,4,6,7,8,9a-octahydrofuro[2,3-b]chromene-7-carboxylic acid
CID 9795693
methyl (3aR,8bS)-8-oxo-2,3a,5,6,7,8b-hexahydro-1H-furo[2,3-b][1]benzofuran-6-carboxylate
CID 10988315
4-Hexyl-2-[(2-methylpropan-2-yl)oxy]-5-oxo-2,3,4,6,7,8-hexahydrochromene-7-carboxylic acid
CID 11110953
(3R,4R)-3-ethyl-2-hydroxy-4-propyl-2,3,4,6,7,8-hexahydrochromen-5-one
CID 60172750
[(2R,4S)-5-oxo-4-propan-2-yl-3,4,6,7-tetrahydro-2H-cyclopenta[b]pyran-2-yl] acetate
CID 102396267

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-oxo-2,3,3a,4,6,7,8,9a-octahydrofuro[2,3-b]chromene-7-carboxylic acid?
The IUPAC name of 4-methyl-5-oxo-2,3,3a,4,6,7,8,9a-octahydrofuro[2,3-b]chromene-7-carboxylic acid (CID 21342030) is 4-methyl-5-oxo-2,3,3a,4,6,7,8,9a-octahydrofuro[2,3-b]chromene-7-carboxylic acid.
What is the SMILES notation for 4-methyl-5-oxo-2,3,3a,4,6,7,8,9a-octahydrofuro[2,3-b]chromene-7-carboxylic acid?
The canonical SMILES for 4-methyl-5-oxo-2,3,3a,4,6,7,8,9a-octahydrofuro[2,3-b]chromene-7-carboxylic acid is CC1C2=C(CC(C(=O)O)CC2=O)OC2OCCC21.
What is the InChIKey of 4-methyl-5-oxo-2,3,3a,4,6,7,8,9a-octahydrofuro[2,3-b]chromene-7-carboxylic acid?
The InChIKey is BSCFJBSYUVVHSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5/c1-6-8-2-3-17-13(8)18-10-5-7(12(15)16)4-9(14)11(6)10/h6-8,13H,2-5H2,1H3,(H,15,16).
What are the key properties of 4-methyl-5-oxo-2,3,3a,4,6,7,8,9a-octahydrofuro[2,3-b]chromene-7-carboxylic acid?
4-methyl-5-oxo-2,3,3a,4,6,7,8,9a-octahydrofuro[2,3-b]chromene-7-carboxylic acid has a molecular weight of 252.27 g/mol, XLogP of 1.33, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-oxo-2,3,3a,4,6,7,8,9a-octahydrofuro[2,3-b]chromene-7-carboxylic acid is sourced from PubChem (CID 21342030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).