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

C30H35NO13 — CID 4965860

About 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

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 (PubChem CID 4965860) has the molecular formula C30H35NO13 and a molecular weight of 617.60 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 4965860
• Molecular Formula: C30H35NO13
• Molecular Weight: 617.60 g/mol
• Exact Mass: 617.21
• IUPAC Name: 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
• SMILES: COC(=O)C=Cc1ccc(OC2OC3COC(c4ccc(OC)c(OC)c4)OC3C(OCC(=O)O)C2NC(C)=O)c(OC)c1
• InChI: InChI=1S/C30H35NO13/c1-16(32)31-26-28(40-15-24(33)34)27-23(14-41-29(44-27)18-8-10-19(36-2)22(13-18)38-4)43-30(26)42-20-9-6-17(12-21(20)37-3)7-11-25(35)39-5/h6-13,23,26-30H,14-15H2,1-5H3,(H,31,32)(H,33,34)
• InChIKey: ZJKFVTNAIFAOKW-UHFFFAOYSA-N
• XLogP: 2.09
• TPSA: 166.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.60
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COC(=O)C=Cc1ccc(OC2OC3COC(c4ccc(OC)c(OC)c4)OC3C(OCC(=O)O)C2NC(C)=O)c(OC)c1.

What is the InChIKey of 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?

The InChIKey is ZJKFVTNAIFAOKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35NO13/c1-16(32)31-26-28(40-15-24(33)34)27-23(14-41-29(44-27)18-8-10-19(36-2)22(13-18)38-4)43-30(26)42-20-9-6-17(12-21(20)37-3)7-11-25(35)39-5/h6-13,23,26-30H,14-15H2,1-5H3,(H,31,32)(H,33,34).

What are the key properties of 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?

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 has a molecular weight of 617.60 g/mol, XLogP of 2.09, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 4965860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).