methyl 5-[[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]oxymethyl]furan-2-carboxylate

C19H18O8 — CID 8675246

About methyl 5-[[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]oxymethyl]furan-2-carboxylate

methyl 5-[[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]oxymethyl]furan-2-carboxylate (PubChem CID 8675246) has the molecular formula C19H18O8 and a molecular weight of 374.35 g/mol. Its IUPAC name is methyl 5-[[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]oxymethyl]furan-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]oxymethyl]furan-2-carboxylate
• PubChem CID: 8675246
• Molecular Formula: C19H18O8
• Molecular Weight: 374.35 g/mol
• Exact Mass: 374.10
• IUPAC Name: methyl 5-[[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]oxymethyl]furan-2-carboxylate
• SMILES: COC(=O)c1ccc(COC(=O)/C=C/c2cc(OC)c3c(c2)OCCO3)o1
• InChI: InChI=1S/C19H18O8/c1-22-15-9-12(10-16-18(15)25-8-7-24-16)3-6-17(20)26-11-13-4-5-14(27-13)19(21)23-2/h3-6,9-10H,7-8,11H2,1-2H3/b6-3+
• InChIKey: WIOJKGYMPIAIOS-ZZXKWVIFSA-N
• XLogP: 2.60
• TPSA: 93.43 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	374.35
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]oxymethyl]furan-2-carboxylate?

The IUPAC name of methyl 5-[[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]oxymethyl]furan-2-carboxylate (CID 8675246) is methyl 5-[[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]oxymethyl]furan-2-carboxylate.

What is the SMILES notation for methyl 5-[[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]oxymethyl]furan-2-carboxylate?

The canonical SMILES for methyl 5-[[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]oxymethyl]furan-2-carboxylate is COC(=O)c1ccc(COC(=O)/C=C/c2cc(OC)c3c(c2)OCCO3)o1.

What is the InChIKey of methyl 5-[[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]oxymethyl]furan-2-carboxylate?

The InChIKey is WIOJKGYMPIAIOS-ZZXKWVIFSA-N. The full InChI is InChI=1S/C19H18O8/c1-22-15-9-12(10-16-18(15)25-8-7-24-16)3-6-17(20)26-11-13-4-5-14(27-13)19(21)23-2/h3-6,9-10H,7-8,11H2,1-2H3/b6-3+.

What are the key properties of methyl 5-[[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]oxymethyl]furan-2-carboxylate?

methyl 5-[[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]oxymethyl]furan-2-carboxylate has a molecular weight of 374.35 g/mol, XLogP of 2.60, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]oxymethyl]furan-2-carboxylate is sourced from PubChem (CID 8675246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).