[5-hydroxy-8-(hydroxymethyl)-2,2-dimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 2-(ethylaminomethyl)but-2-enoate

C22H27NO7 — CID 162793989

About [5-hydroxy-8-(hydroxymethyl)-2,2-dimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 2-(ethylaminomethyl)but-2-enoate

[5-hydroxy-8-(hydroxymethyl)-2,2-dimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 2-(ethylaminomethyl)but-2-enoate (PubChem CID 162793989) has the molecular formula C22H27NO7 and a molecular weight of 417.46 g/mol. Its IUPAC name is [5-hydroxy-8-(hydroxymethyl)-2,2-dimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 2-(ethylaminomethyl)but-2-enoate.

Molecular Properties

• Compound Name: [5-hydroxy-8-(hydroxymethyl)-2,2-dimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 2-(ethylaminomethyl)but-2-enoate
• PubChem CID: 162793989
• Molecular Formula: C22H27NO7
• Molecular Weight: 417.46 g/mol
• Exact Mass: 417.18
• IUPAC Name: [5-hydroxy-8-(hydroxymethyl)-2,2-dimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 2-(ethylaminomethyl)but-2-enoate
• SMILES: CC=C(CNCC)C(=O)OC1Cc2c(cc3oc(CO)cc(=O)c3c2O)OC1(C)C
• InChI: InChI=1S/C22H27NO7/c1-5-12(10-23-6-2)21(27)29-18-8-14-16(30-22(18,3)4)9-17-19(20(14)26)15(25)7-13(11-24)28-17/h5,7,9,18,23-24,26H,6,8,10-11H2,1-4H3
• InChIKey: MWIBBZYNXPVRKO-UHFFFAOYSA-N
• XLogP: 2.17
• TPSA: 118.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.46
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	3
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 [5-hydroxy-8-(hydroxymethyl)-2,2-dimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 2-(ethylaminomethyl)but-2-enoate?

The IUPAC name of [5-hydroxy-8-(hydroxymethyl)-2,2-dimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 2-(ethylaminomethyl)but-2-enoate (CID 162793989) is [5-hydroxy-8-(hydroxymethyl)-2,2-dimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 2-(ethylaminomethyl)but-2-enoate.

What is the SMILES notation for [5-hydroxy-8-(hydroxymethyl)-2,2-dimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 2-(ethylaminomethyl)but-2-enoate?

The canonical SMILES for [5-hydroxy-8-(hydroxymethyl)-2,2-dimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 2-(ethylaminomethyl)but-2-enoate is CC=C(CNCC)C(=O)OC1Cc2c(cc3oc(CO)cc(=O)c3c2O)OC1(C)C.

What is the InChIKey of [5-hydroxy-8-(hydroxymethyl)-2,2-dimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 2-(ethylaminomethyl)but-2-enoate?

The InChIKey is MWIBBZYNXPVRKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO7/c1-5-12(10-23-6-2)21(27)29-18-8-14-16(30-22(18,3)4)9-17-19(20(14)26)15(25)7-13(11-24)28-17/h5,7,9,18,23-24,26H,6,8,10-11H2,1-4H3.

What are the key properties of [5-hydroxy-8-(hydroxymethyl)-2,2-dimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 2-(ethylaminomethyl)but-2-enoate?

[5-hydroxy-8-(hydroxymethyl)-2,2-dimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 2-(ethylaminomethyl)but-2-enoate has a molecular weight of 417.46 g/mol, XLogP of 2.17, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5-hydroxy-8-(hydroxymethyl)-2,2-dimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 2-(ethylaminomethyl)but-2-enoate is sourced from PubChem (CID 162793989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).