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

C29H33NO12 — CID 4839735

About 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

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 (PubChem CID 4839735) has the molecular formula C29H33NO12 and a molecular weight of 587.58 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 4839735
• Molecular Formula: C29H33NO12
• Molecular Weight: 587.58 g/mol
• Exact Mass: 587.20
• IUPAC Name: 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
• SMILES: COC(=O)C=Cc1ccc(OC2OC3COC(c4ccc(OC)cc4)OC3C(OCC(=O)O)C2NC(C)=O)c(OC)c1
• InChI: InChI=1S/C29H33NO12/c1-16(31)30-25-27(38-15-23(32)33)26-22(14-39-28(42-26)18-7-9-19(35-2)10-8-18)41-29(25)40-20-11-5-17(13-21(20)36-3)6-12-24(34)37-4/h5-13,22,25-29H,14-15H2,1-4H3,(H,30,31)(H,32,33)
• InChIKey: DHABJRRTZOFTJB-UHFFFAOYSA-N
• XLogP: 2.08
• TPSA: 157.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.58
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COC(=O)C=Cc1ccc(OC2OC3COC(c4ccc(OC)cc4)OC3C(OCC(=O)O)C2NC(C)=O)c(OC)c1.

What is the InChIKey of 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?

The InChIKey is DHABJRRTZOFTJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO12/c1-16(31)30-25-27(38-15-23(32)33)26-22(14-39-28(42-26)18-7-9-19(35-2)10-8-18)41-29(25)40-20-11-5-17(13-21(20)36-3)6-12-24(34)37-4/h5-13,22,25-29H,14-15H2,1-4H3,(H,30,31)(H,32,33).

What are the key properties of 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?

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 has a molecular weight of 587.58 g/mol, XLogP of 2.08, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 4839735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).