3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoic acid

C16H14O5 — CID 906031

IUPAC3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoic acid
SMILESCc1coc2cc3oc(=O)c(CCC(=O)O)c(C)c3cc12
InChIInChI=1S/C16H14O5/c1-8-7-20-13-6-14-12(5-11(8)13)9(2)10(16(19)21-14)3-4-15(17)18/h5-7H,3-4H2,1-2H3,(H,17,18)
InChIKeyGPVASUMRUOWISE-UHFFFAOYSA-N
MW286.28 g/mol
LogP3.17
Rot. Bonds3

About 3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoic acid

3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoic acid (PubChem CID 906031) has the molecular formula C16H14O5 and a molecular weight of 286.28 g/mol. Its IUPAC name is 3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoic acid.

Molecular Properties

Compound Name3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoic acid
PubChem CID906031
Molecular FormulaC16H14O5
Molecular Weight286.28 g/mol
Exact Mass286.08
IUPAC Name3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoic acid
SMILESCc1coc2cc3oc(=O)c(CCC(=O)O)c(C)c3cc12
InChIInChI=1S/C16H14O5/c1-8-7-20-13-6-14-12(5-11(8)13)9(2)10(16(19)21-14)3-4-15(17)18/h5-7H,3-4H2,1-2H3,(H,17,18)
InChIKeyGPVASUMRUOWISE-UHFFFAOYSA-N
XLogP3.17
TPSA80.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoic acid?
The IUPAC name of 3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoic acid (CID 906031) is 3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoic acid.
What is the SMILES notation for 3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoic acid?
The canonical SMILES for 3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoic acid is Cc1coc2cc3oc(=O)c(CCC(=O)O)c(C)c3cc12.
What is the InChIKey of 3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoic acid?
The InChIKey is GPVASUMRUOWISE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O5/c1-8-7-20-13-6-14-12(5-11(8)13)9(2)10(16(19)21-14)3-4-15(17)18/h5-7H,3-4H2,1-2H3,(H,17,18).
What are the key properties of 3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoic acid?
3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoic acid has a molecular weight of 286.28 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoic acid is sourced from PubChem (CID 906031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).