5-(methylamino)-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromene-10-carboxylic acid

C14H17NO4 — CID 116986778

IUPAC5-(methylamino)-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromene-10-carboxylic acid
SMILESCNc1c2c(c(C(=O)O)c3c1OCCC3)OCCC2
InChIInChI=1S/C14H17NO4/c1-15-11-9-5-3-6-18-12(9)10(14(16)17)8-4-2-7-19-13(8)11/h15H,2-7H2,1H3,(H,16,17)
InChIKeyAVRRVVMXFDZDAS-UHFFFAOYSA-N
MW263.29 g/mol
LogP2.08
Rot. Bonds2

About 5-(methylamino)-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromene-10-carboxylic acid

5-(methylamino)-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromene-10-carboxylic acid (PubChem CID 116986778) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is 5-(methylamino)-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromene-10-carboxylic acid.

Molecular Properties

Compound Name5-(methylamino)-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromene-10-carboxylic acid
PubChem CID116986778
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name5-(methylamino)-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromene-10-carboxylic acid
SMILESCNc1c2c(c(C(=O)O)c3c1OCCC3)OCCC2
InChIInChI=1S/C14H17NO4/c1-15-11-9-5-3-6-18-12(9)10(14(16)17)8-4-2-7-19-13(8)11/h15H,2-7H2,1H3,(H,16,17)
InChIKeyAVRRVVMXFDZDAS-UHFFFAOYSA-N
XLogP2.08
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(methylamino)-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-carboxylic acid
CID 116986659
8-cyano-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-carboxylic acid
CID 116986661
methyl 5-bromo-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromene-10-carboxylate
CID 116986453
10-cyano-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromene-5-carboxamide
CID 116986798
2-(methylamino)-1-(8-methyl-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-yl)ethanone
CID 117370347
dimethyl 5-hydroxy-3,4-dihydro-2H-chromene-7,8-dicarboxylate
CID 10539657
ethyl 6-methyl-2,3,7,8,9,10-hexahydro-1H-benzo[f]chromene-5-carboxylate
CID 101370006
7-fluoro-3,4-dihydro-2H-chromene-8-carboxylic acid
CID 22404817
methyl 4-bromo-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-carboxylate
CID 116986374
1-(4-bromo-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)ethanone
CID 115010612
2-(4-chloro-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)-2-oxoacetic acid
CID 117424996
2-(4-acetyl-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)acetonitrile
CID 116986761

Frequently Asked Questions

What is the IUPAC name of 5-(methylamino)-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromene-10-carboxylic acid?
The IUPAC name of 5-(methylamino)-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromene-10-carboxylic acid (CID 116986778) is 5-(methylamino)-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromene-10-carboxylic acid.
What is the SMILES notation for 5-(methylamino)-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromene-10-carboxylic acid?
The canonical SMILES for 5-(methylamino)-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromene-10-carboxylic acid is CNc1c2c(c(C(=O)O)c3c1OCCC3)OCCC2.
What is the InChIKey of 5-(methylamino)-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromene-10-carboxylic acid?
The InChIKey is AVRRVVMXFDZDAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c1-15-11-9-5-3-6-18-12(9)10(14(16)17)8-4-2-7-19-13(8)11/h15H,2-7H2,1H3,(H,16,17).
What are the key properties of 5-(methylamino)-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromene-10-carboxylic acid?
5-(methylamino)-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromene-10-carboxylic acid has a molecular weight of 263.29 g/mol, XLogP of 2.08, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methylamino)-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromene-10-carboxylic acid is sourced from PubChem (CID 116986778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).