N-[8-hydroxy-2,2-dimethyl-6-(4-methyl-2-oxochromen-7-yl)oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide

C21H25NO8 — CID 3541136

About N-[8-hydroxy-2,2-dimethyl-6-(4-methyl-2-oxochromen-7-yl)oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide

N-[8-hydroxy-2,2-dimethyl-6-(4-methyl-2-oxochromen-7-yl)oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide (PubChem CID 3541136) has the molecular formula C21H25NO8 and a molecular weight of 419.43 g/mol. Its IUPAC name is N-[8-hydroxy-2,2-dimethyl-6-(4-methyl-2-oxochromen-7-yl)oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide.

Molecular Properties

• Compound Name: N-[8-hydroxy-2,2-dimethyl-6-(4-methyl-2-oxochromen-7-yl)oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
• PubChem CID: 3541136
• Molecular Formula: C21H25NO8
• Molecular Weight: 419.43 g/mol
• Exact Mass: 419.16
• IUPAC Name: N-[8-hydroxy-2,2-dimethyl-6-(4-methyl-2-oxochromen-7-yl)oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
• SMILES: CC(=O)NC1C(Oc2ccc3c(C)cc(=O)oc3c2)OC2COC(C)(C)OC2C1O
• InChI: InChI=1S/C21H25NO8/c1-10-7-16(24)28-14-8-12(5-6-13(10)14)27-20-17(22-11(2)23)18(25)19-15(29-20)9-26-21(3,4)30-19/h5-8,15,17-20,25H,9H2,1-4H3,(H,22,23)
• InChIKey: FIUDAZMDZXALEU-UHFFFAOYSA-N
• XLogP: 1.22
• TPSA: 116.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.43
LogP ≤ 5	1.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[8-hydroxy-2,2-dimethyl-6-(4-methyl-2-oxochromen-7-yl)oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide?

The IUPAC name of N-[8-hydroxy-2,2-dimethyl-6-(4-methyl-2-oxochromen-7-yl)oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide (CID 3541136) is N-[8-hydroxy-2,2-dimethyl-6-(4-methyl-2-oxochromen-7-yl)oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide.

What is the SMILES notation for N-[8-hydroxy-2,2-dimethyl-6-(4-methyl-2-oxochromen-7-yl)oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide?

The canonical SMILES for N-[8-hydroxy-2,2-dimethyl-6-(4-methyl-2-oxochromen-7-yl)oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide is CC(=O)NC1C(Oc2ccc3c(C)cc(=O)oc3c2)OC2COC(C)(C)OC2C1O.

What is the InChIKey of N-[8-hydroxy-2,2-dimethyl-6-(4-methyl-2-oxochromen-7-yl)oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide?

The InChIKey is FIUDAZMDZXALEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO8/c1-10-7-16(24)28-14-8-12(5-6-13(10)14)27-20-17(22-11(2)23)18(25)19-15(29-20)9-26-21(3,4)30-19/h5-8,15,17-20,25H,9H2,1-4H3,(H,22,23).

What are the key properties of N-[8-hydroxy-2,2-dimethyl-6-(4-methyl-2-oxochromen-7-yl)oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide?

N-[8-hydroxy-2,2-dimethyl-6-(4-methyl-2-oxochromen-7-yl)oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide has a molecular weight of 419.43 g/mol, XLogP of 1.22, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[8-hydroxy-2,2-dimethyl-6-(4-methyl-2-oxochromen-7-yl)oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide is sourced from PubChem (CID 3541136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).