2-[[7-acetamido-2-(2-methoxyphenyl)-6-(2-prop-2-enylphenoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid

C28H33NO9 — CID 4838670

IUPAC2-[[7-acetamido-2-(2-methoxyphenyl)-6-(2-prop-2-enylphenoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid
SMILESC=CCc1ccccc1OC1OC2COC(c3ccccc3OC)OC2C(OC(C)C(=O)O)C1NC(C)=O
InChIInChI=1S/C28H33NO9/c1-5-10-18-11-6-8-13-20(18)36-28-23(29-17(3)30)25(35-16(2)26(31)32)24-22(37-28)15-34-27(38-24)19-12-7-9-14-21(19)33-4/h5-9,11-14,16,22-25,27-28H,1,10,15H2,2-4H3,(H,29,30)(H,31,32)
InChIKeyQROCLCVAESWKCP-UHFFFAOYSA-N
MW527.57 g/mol
LogP3.00
Rot. Bonds10

About 2-[[7-acetamido-2-(2-methoxyphenyl)-6-(2-prop-2-enylphenoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid

2-[[7-acetamido-2-(2-methoxyphenyl)-6-(2-prop-2-enylphenoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid (PubChem CID 4838670) has the molecular formula C28H33NO9 and a molecular weight of 527.57 g/mol. Its IUPAC name is 2-[[7-acetamido-2-(2-methoxyphenyl)-6-(2-prop-2-enylphenoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid.

Molecular Properties

Compound Name2-[[7-acetamido-2-(2-methoxyphenyl)-6-(2-prop-2-enylphenoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid
PubChem CID4838670
Molecular FormulaC28H33NO9
Molecular Weight527.57 g/mol
Exact Mass527.22
IUPAC Name2-[[7-acetamido-2-(2-methoxyphenyl)-6-(2-prop-2-enylphenoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid
SMILESC=CCc1ccccc1OC1OC2COC(c3ccccc3OC)OC2C(OC(C)C(=O)O)C1NC(C)=O
InChIInChI=1S/C28H33NO9/c1-5-10-18-11-6-8-13-20(18)36-28-23(29-17(3)30)25(35-16(2)26(31)32)24-22(37-28)15-34-27(38-24)19-12-7-9-14-21(19)33-4/h5-9,11-14,16,22-25,27-28H,1,10,15H2,2-4H3,(H,29,30)(H,31,32)
InChIKeyQROCLCVAESWKCP-UHFFFAOYSA-N
XLogP3.00
TPSA121.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.57
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[[7-acetamido-2-(2-methoxyphenyl)-6-(2-prop-2-enylphenoxy)-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-2-(2-methoxyphenyl)-6-(2-prop-2-enylphenoxy)-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-2-(2-methoxyphenyl)-6-(2-prop-2-enylphenoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid (CID 4838670) is 2-[[7-acetamido-2-(2-methoxyphenyl)-6-(2-prop-2-enylphenoxy)-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-2-(2-methoxyphenyl)-6-(2-prop-2-enylphenoxy)-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-2-(2-methoxyphenyl)-6-(2-prop-2-enylphenoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid is C=CCc1ccccc1OC1OC2COC(c3ccccc3OC)OC2C(OC(C)C(=O)O)C1NC(C)=O.
What is the InChIKey of 2-[[7-acetamido-2-(2-methoxyphenyl)-6-(2-prop-2-enylphenoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid?
The InChIKey is QROCLCVAESWKCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO9/c1-5-10-18-11-6-8-13-20(18)36-28-23(29-17(3)30)25(35-16(2)26(31)32)24-22(37-28)15-34-27(38-24)19-12-7-9-14-21(19)33-4/h5-9,11-14,16,22-25,27-28H,1,10,15H2,2-4H3,(H,29,30)(H,31,32).
What are the key properties of 2-[[7-acetamido-2-(2-methoxyphenyl)-6-(2-prop-2-enylphenoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid?
2-[[7-acetamido-2-(2-methoxyphenyl)-6-(2-prop-2-enylphenoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid has a molecular weight of 527.57 g/mol, XLogP of 3.00, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-acetamido-2-(2-methoxyphenyl)-6-(2-prop-2-enylphenoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid is sourced from PubChem (CID 4838670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).