2-[[7-acetamido-6-(2,5-dimethylphenoxy)-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid

C22H31NO8 — CID 18888079

IUPAC2-[[7-acetamido-6-(2,5-dimethylphenoxy)-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid
SMILESCC(=O)NC1C(Oc2cc(C)ccc2C)OC2COC(C)(C)OC2C1OC(C)C(=O)O
InChIInChI=1S/C22H31NO8/c1-11-7-8-12(2)15(9-11)29-21-17(23-14(4)24)19(28-13(3)20(25)26)18-16(30-21)10-27-22(5,6)31-18/h7-9,13,16-19,21H,10H2,1-6H3,(H,23,24)(H,25,26)
InChIKeyHSSGXOUVPJYHQO-UHFFFAOYSA-N
MW437.49 g/mol
LogP1.92
Rot. Bonds6

About 2-[[7-acetamido-6-(2,5-dimethylphenoxy)-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid

2-[[7-acetamido-6-(2,5-dimethylphenoxy)-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid (PubChem CID 18888079) has the molecular formula C22H31NO8 and a molecular weight of 437.49 g/mol. Its IUPAC name is 2-[[7-acetamido-6-(2,5-dimethylphenoxy)-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid.

Molecular Properties

Compound Name2-[[7-acetamido-6-(2,5-dimethylphenoxy)-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid
PubChem CID18888079
Molecular FormulaC22H31NO8
Molecular Weight437.49 g/mol
Exact Mass437.20
IUPAC Name2-[[7-acetamido-6-(2,5-dimethylphenoxy)-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid
SMILESCC(=O)NC1C(Oc2cc(C)ccc2C)OC2COC(C)(C)OC2C1OC(C)C(=O)O
InChIInChI=1S/C22H31NO8/c1-11-7-8-12(2)15(9-11)29-21-17(23-14(4)24)19(28-13(3)20(25)26)18-16(30-21)10-27-22(5,6)31-18/h7-9,13,16-19,21H,10H2,1-6H3,(H,23,24)(H,25,26)
InChIKeyHSSGXOUVPJYHQO-UHFFFAOYSA-N
XLogP1.92
TPSA112.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[7-acetamido-6-(2,5-dimethylphenoxy)-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[7-acetamido-6-(2,5-dimethylphenoxy)-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid?
The IUPAC name of 2-[[7-acetamido-6-(2,5-dimethylphenoxy)-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid (CID 18888079) is 2-[[7-acetamido-6-(2,5-dimethylphenoxy)-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid.
What is the SMILES notation for 2-[[7-acetamido-6-(2,5-dimethylphenoxy)-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid?
The canonical SMILES for 2-[[7-acetamido-6-(2,5-dimethylphenoxy)-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid is CC(=O)NC1C(Oc2cc(C)ccc2C)OC2COC(C)(C)OC2C1OC(C)C(=O)O.
What is the InChIKey of 2-[[7-acetamido-6-(2,5-dimethylphenoxy)-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid?
The InChIKey is HSSGXOUVPJYHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO8/c1-11-7-8-12(2)15(9-11)29-21-17(23-14(4)24)19(28-13(3)20(25)26)18-16(30-21)10-27-22(5,6)31-18/h7-9,13,16-19,21H,10H2,1-6H3,(H,23,24)(H,25,26).
What are the key properties of 2-[[7-acetamido-6-(2,5-dimethylphenoxy)-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid?
2-[[7-acetamido-6-(2,5-dimethylphenoxy)-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid has a molecular weight of 437.49 g/mol, XLogP of 1.92, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-acetamido-6-(2,5-dimethylphenoxy)-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid is sourced from PubChem (CID 18888079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).