3-(2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-5-yl)-2-methylpropanoic acid

C16H20O4 — CID 117442454

IUPAC3-(2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-5-yl)-2-methylpropanoic acid
SMILESCC(Cc1c2c(cc3c1OCCC3)OCCC2)C(=O)O
InChIInChI=1S/C16H20O4/c1-10(16(17)18)8-13-12-5-3-6-19-14(12)9-11-4-2-7-20-15(11)13/h9-10H,2-8H2,1H3,(H,17,18)
InChIKeyYJHQVBLTZDMEFA-UHFFFAOYSA-N
MW276.33 g/mol
LogP2.60
Rot. Bonds3

About 3-(2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-5-yl)-2-methylpropanoic acid

3-(2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-5-yl)-2-methylpropanoic acid (PubChem CID 117442454) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is 3-(2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-5-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-5-yl)-2-methylpropanoic acid
PubChem CID117442454
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name3-(2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-5-yl)-2-methylpropanoic acid
SMILESCC(Cc1c2c(cc3c1OCCC3)OCCC2)C(=O)O
InChIInChI=1S/C16H20O4/c1-10(16(17)18)8-13-12-5-3-6-19-14(12)9-11-4-2-7-20-15(11)13/h9-10H,2-8H2,1H3,(H,17,18)
InChIKeyYJHQVBLTZDMEFA-UHFFFAOYSA-N
XLogP2.60
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-5-yl)acetate
CID 116986424
ethyl 2,3,4,7,8,9-hexahydropyrano[2,3-g]chromene-5-carboxylate
CID 116986435
1-(2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-5-yl)ethanamine
CID 115010138
3-(2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-yl)propanoic acid
CID 115010687
2,2,2-trifluoro-N-[(2R)-1-(2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-yl)propan-2-yl]acetamide
CID 10543332
2,2,2-trifluoro-N-[(2S)-1-(2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-yl)propan-2-yl]acetamide
CID 10639049
1-(2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-5-yl)-N-methylethanamine
CID 115010139
2-methyl-3-(2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-yl)propan-1-amine
CID 116986250
3-(7-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)-2-methylpropanoic acid
CID 117383596
1-(2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-5-yl)-2-(methylamino)ethanol
CID 117413072
2,3,4,7,8,9-hexahydropyrano[2,3-g]chromene-5-thiol
CID 116986422
3-(3-chloro-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-methylpropanoic acid
CID 117425398

Frequently Asked Questions

What is the IUPAC name of 3-(2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-5-yl)-2-methylpropanoic acid?
The IUPAC name of 3-(2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-5-yl)-2-methylpropanoic acid (CID 117442454) is 3-(2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-5-yl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-5-yl)-2-methylpropanoic acid?
The canonical SMILES for 3-(2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-5-yl)-2-methylpropanoic acid is CC(Cc1c2c(cc3c1OCCC3)OCCC2)C(=O)O.
What is the InChIKey of 3-(2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-5-yl)-2-methylpropanoic acid?
The InChIKey is YJHQVBLTZDMEFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4/c1-10(16(17)18)8-13-12-5-3-6-19-14(12)9-11-4-2-7-20-15(11)13/h9-10H,2-8H2,1H3,(H,17,18).
What are the key properties of 3-(2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-5-yl)-2-methylpropanoic acid?
3-(2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-5-yl)-2-methylpropanoic acid has a molecular weight of 276.33 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-5-yl)-2-methylpropanoic acid is sourced from PubChem (CID 117442454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).