methyl 3-[4-[[7-acetamido-8-hydroxy-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-methoxyphenyl]prop-2-enoate

C27H31NO10 — CID 4967344

About methyl 3-[4-[[7-acetamido-8-hydroxy-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-methoxyphenyl]prop-2-enoate

methyl 3-[4-[[7-acetamido-8-hydroxy-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-methoxyphenyl]prop-2-enoate (PubChem CID 4967344) has the molecular formula C27H31NO10 and a molecular weight of 529.54 g/mol. Its IUPAC name is methyl 3-[4-[[7-acetamido-8-hydroxy-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-methoxyphenyl]prop-2-enoate.

Molecular Properties

• Compound Name: methyl 3-[4-[[7-acetamido-8-hydroxy-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-methoxyphenyl]prop-2-enoate
• PubChem CID: 4967344
• Molecular Formula: C27H31NO10
• Molecular Weight: 529.54 g/mol
• Exact Mass: 529.19
• IUPAC Name: methyl 3-[4-[[7-acetamido-8-hydroxy-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-methoxyphenyl]prop-2-enoate
• SMILES: COC(=O)C=Cc1ccc(OC2OC3COC(c4ccc(OC)cc4)OC3C(O)C2NC(C)=O)c(OC)c1
• InChI: InChI=1S/C27H31NO10/c1-15(29)28-23-24(31)25-21(14-35-26(38-25)17-7-9-18(32-2)10-8-17)37-27(23)36-19-11-5-16(13-20(19)33-3)6-12-22(30)34-4/h5-13,21,23-27,31H,14H2,1-4H3,(H,28,29)
• InChIKey: IPPFFKWWDAZDRQ-UHFFFAOYSA-N
• XLogP: 1.97
• TPSA: 131.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.54
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[[7-acetamido-8-hydroxy-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-methoxyphenyl]prop-2-enoate?

The IUPAC name of methyl 3-[4-[[7-acetamido-8-hydroxy-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-methoxyphenyl]prop-2-enoate (CID 4967344) is methyl 3-[4-[[7-acetamido-8-hydroxy-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-methoxyphenyl]prop-2-enoate.

What is the SMILES notation for methyl 3-[4-[[7-acetamido-8-hydroxy-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-methoxyphenyl]prop-2-enoate?

The canonical SMILES for methyl 3-[4-[[7-acetamido-8-hydroxy-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-methoxyphenyl]prop-2-enoate is COC(=O)C=Cc1ccc(OC2OC3COC(c4ccc(OC)cc4)OC3C(O)C2NC(C)=O)c(OC)c1.

What is the InChIKey of methyl 3-[4-[[7-acetamido-8-hydroxy-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-methoxyphenyl]prop-2-enoate?

The InChIKey is IPPFFKWWDAZDRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO10/c1-15(29)28-23-24(31)25-21(14-35-26(38-25)17-7-9-18(32-2)10-8-17)37-27(23)36-19-11-5-16(13-20(19)33-3)6-12-22(30)34-4/h5-13,21,23-27,31H,14H2,1-4H3,(H,28,29).

What are the key properties of methyl 3-[4-[[7-acetamido-8-hydroxy-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-methoxyphenyl]prop-2-enoate?

methyl 3-[4-[[7-acetamido-8-hydroxy-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-methoxyphenyl]prop-2-enoate has a molecular weight of 529.54 g/mol, XLogP of 1.97, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[4-[[7-acetamido-8-hydroxy-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-methoxyphenyl]prop-2-enoate is sourced from PubChem (CID 4967344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).