5-methyl-4-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxymethyl]furan-2-carboxylic acid

C20H18O6 — CID 1320902

IUPAC5-methyl-4-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxymethyl]furan-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1COc1ccc2c3c(c(=O)oc2c1C)CCC3
InChIInChI=1S/C20H18O6/c1-10-16(24-9-12-8-17(19(21)22)25-11(12)2)7-6-14-13-4-3-5-15(13)20(23)26-18(10)14/h6-8H,3-5,9H2,1-2H3,(H,21,22)
InChIKeyJDVGXAWXFUODNG-UHFFFAOYSA-N
MW354.36 g/mol
LogP3.77
Rot. Bonds4

About 5-methyl-4-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxymethyl]furan-2-carboxylic acid

5-methyl-4-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxymethyl]furan-2-carboxylic acid (PubChem CID 1320902) has the molecular formula C20H18O6 and a molecular weight of 354.36 g/mol. Its IUPAC name is 5-methyl-4-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxymethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-methyl-4-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxymethyl]furan-2-carboxylic acid
PubChem CID1320902
Molecular FormulaC20H18O6
Molecular Weight354.36 g/mol
Exact Mass354.11
IUPAC Name5-methyl-4-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxymethyl]furan-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1COc1ccc2c3c(c(=O)oc2c1C)CCC3
InChIInChI=1S/C20H18O6/c1-10-16(24-9-12-8-17(19(21)22)25-11(12)2)7-6-14-13-4-3-5-15(13)20(23)26-18(10)14/h6-8H,3-5,9H2,1-2H3,(H,21,22)
InChIKeyJDVGXAWXFUODNG-UHFFFAOYSA-N
XLogP3.77
TPSA89.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'furan_acid_A(4)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

3-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxymethyl]benzoic acid
CID 20987024
3-[(4-chlorophenyl)methoxy]-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 5224612
6-methyl-7-[(2,3,6-trichlorophenyl)methoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 7672809
5-methyl-4-[(4-methyl-6-oxobenzo[c]chromen-3-yl)oxymethyl]furan-2-carboxylate
CID 7001864
5-methyl-4-[(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl)oxymethyl]furan-2-carboxylic acid
CID 1312855
3-[(2,4-difluorophenyl)methoxy]-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 1307087
3-(3,3-dimethyl-2-oxobutoxy)-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 843211
5-methyl-4-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxymethyl]furan-2-carboxylate
CID 7078069
3-[(2-methoxy-5-nitrophenyl)methoxy]-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 1332998
3-methyl-2-[[2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetyl]amino]butanoic acid
CID 3818637
4-[(2,4-dibromophenoxy)methyl]-5-methylfuran-2-carboxylic acid
CID 62274306
4-[(2,6-dimethylphenoxy)methyl]-5-methylfuran-2-carboxylic acid
CID 22685434

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxymethyl]furan-2-carboxylic acid?
The IUPAC name of 5-methyl-4-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxymethyl]furan-2-carboxylic acid (CID 1320902) is 5-methyl-4-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxymethyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-methyl-4-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxymethyl]furan-2-carboxylic acid?
The canonical SMILES for 5-methyl-4-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxymethyl]furan-2-carboxylic acid is Cc1oc(C(=O)O)cc1COc1ccc2c3c(c(=O)oc2c1C)CCC3.
What is the InChIKey of 5-methyl-4-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxymethyl]furan-2-carboxylic acid?
The InChIKey is JDVGXAWXFUODNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O6/c1-10-16(24-9-12-8-17(19(21)22)25-11(12)2)7-6-14-13-4-3-5-15(13)20(23)26-18(10)14/h6-8H,3-5,9H2,1-2H3,(H,21,22).
What are the key properties of 5-methyl-4-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxymethyl]furan-2-carboxylic acid?
5-methyl-4-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxymethyl]furan-2-carboxylic acid has a molecular weight of 354.36 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxymethyl]furan-2-carboxylic acid is sourced from PubChem (CID 1320902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).