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

C26H29NO10 — CID 4839494

IUPAC2-[[7-acetamido-6-(3-acetylphenoxy)-2-(2-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetic acid
SMILESCOc1ccccc1C1OCC2OC(Oc3cccc(C(C)=O)c3)C(NC(C)=O)C(OCC(=O)O)C2O1
InChIInChI=1S/C26H29NO10/c1-14(28)16-7-6-8-17(11-16)35-26-22(27-15(2)29)24(33-13-21(30)31)23-20(36-26)12-34-25(37-23)18-9-4-5-10-19(18)32-3/h4-11,20,22-26H,12-13H2,1-3H3,(H,27,29)(H,30,31)
InChIKeyCBVHNZSYDUPJAV-UHFFFAOYSA-N
MW515.52 g/mol
LogP2.09
Rot. Bonds9

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

2-[[7-acetamido-6-(3-acetylphenoxy)-2-(2-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetic acid (PubChem CID 4839494) has the molecular formula C26H29NO10 and a molecular weight of 515.52 g/mol. Its IUPAC name is 2-[[7-acetamido-6-(3-acetylphenoxy)-2-(2-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[7-acetamido-6-(3-acetylphenoxy)-2-(2-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetic acid
PubChem CID4839494
Molecular FormulaC26H29NO10
Molecular Weight515.52 g/mol
Exact Mass515.18
IUPAC Name2-[[7-acetamido-6-(3-acetylphenoxy)-2-(2-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetic acid
SMILESCOc1ccccc1C1OCC2OC(Oc3cccc(C(C)=O)c3)C(NC(C)=O)C(OCC(=O)O)C2O1
InChIInChI=1S/C26H29NO10/c1-14(28)16-7-6-8-17(11-16)35-26-22(27-15(2)29)24(33-13-21(30)31)23-20(36-26)12-34-25(37-23)18-9-4-5-10-19(18)32-3/h4-11,20,22-26H,12-13H2,1-3H3,(H,27,29)(H,30,31)
InChIKeyCBVHNZSYDUPJAV-UHFFFAOYSA-N
XLogP2.09
TPSA138.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.52
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[[7-acetamido-6-(3-acetylphenoxy)-2-(2-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetic acid with MolForge

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Related Compounds

2-[[7-acetamido-6-(3-acetylphenoxy)-2-(3,4-dimethoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetic acid
CID 4839800
2-[[7-acetamido-6-(4-acetyl-2-methoxyphenoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetic acid
CID 4965242
2-[[7-acetamido-6-(3-methylphenoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetic acid
CID 18888181
N-[8-hydroxy-2-(2-methoxyphenyl)-6-(2-propanoylphenoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 4838810
2-[[7-acetamido-6-[2-methoxy-4-(3-methoxy-3-oxoprop-1-enyl)phenoxy]-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetic acid
CID 4839735
2-[[7-acetamido-2-(3,4-dimethoxyphenyl)-6-[2-methoxy-4-(3-methoxy-3-oxoprop-1-enyl)phenoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetic acid
CID 4965860
2-[[7-acetamido-6-[2-methoxy-4-(3-methoxy-3-oxoprop-1-enyl)phenoxy]-2-(2-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid
CID 4839710
2-[[7-acetamido-2-(furan-2-yl)-6-[2-[(E)-3-phenylprop-2-enoyl]phenoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetic acid
CID 18888228
N-[8-hydroxy-6-(3-methylphenoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 4912950
2-[[7-acetamido-6-(2-methoxyphenoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid
CID 18888102
N-[(2S,4aR,6R,7R,8S,8aR)-8-hydroxy-6-(2-methoxyphenoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 11892629
2-[[7-acetamido-6-(2-methoxycarbonylphenoxy)-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetic acid
CID 4967243

Frequently Asked Questions

What is the IUPAC name of 2-[[7-acetamido-6-(3-acetylphenoxy)-2-(2-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetic acid?
The IUPAC name of 2-[[7-acetamido-6-(3-acetylphenoxy)-2-(2-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetic acid (CID 4839494) is 2-[[7-acetamido-6-(3-acetylphenoxy)-2-(2-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[7-acetamido-6-(3-acetylphenoxy)-2-(2-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetic acid?
The canonical SMILES for 2-[[7-acetamido-6-(3-acetylphenoxy)-2-(2-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetic acid is COc1ccccc1C1OCC2OC(Oc3cccc(C(C)=O)c3)C(NC(C)=O)C(OCC(=O)O)C2O1.
What is the InChIKey of 2-[[7-acetamido-6-(3-acetylphenoxy)-2-(2-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetic acid?
The InChIKey is CBVHNZSYDUPJAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO10/c1-14(28)16-7-6-8-17(11-16)35-26-22(27-15(2)29)24(33-13-21(30)31)23-20(36-26)12-34-25(37-23)18-9-4-5-10-19(18)32-3/h4-11,20,22-26H,12-13H2,1-3H3,(H,27,29)(H,30,31).
What are the key properties of 2-[[7-acetamido-6-(3-acetylphenoxy)-2-(2-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetic acid?
2-[[7-acetamido-6-(3-acetylphenoxy)-2-(2-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetic acid has a molecular weight of 515.52 g/mol, XLogP of 2.09, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-acetamido-6-(3-acetylphenoxy)-2-(2-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetic acid is sourced from PubChem (CID 4839494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).