[10-[1-(2-amino-4-pyridinyl)-3-hydroxypropyl]-5-hydroxy-8-(hydroxymethyl)-2,2-dimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 2-methylbut-2-enoate

C28H32N2O8 — CID 162806688

About [10-[1-(2-amino-4-pyridinyl)-3-hydroxypropyl]-5-hydroxy-8-(hydroxymethyl)-2,2-dimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 2-methylbut-2-enoate

[10-[1-(2-amino-4-pyridinyl)-3-hydroxypropyl]-5-hydroxy-8-(hydroxymethyl)-2,2-dimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 2-methylbut-2-enoate (PubChem CID 162806688) has the molecular formula C28H32N2O8 and a molecular weight of 524.57 g/mol. Its IUPAC name is [10-[1-(2-amino-4-pyridinyl)-3-hydroxypropyl]-5-hydroxy-8-(hydroxymethyl)-2,2-dimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 2-methylbut-2-enoate.

Molecular Properties

• Compound Name: [10-[1-(2-amino-4-pyridinyl)-3-hydroxypropyl]-5-hydroxy-8-(hydroxymethyl)-2,2-dimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 2-methylbut-2-enoate
• PubChem CID: 162806688
• Molecular Formula: C28H32N2O8
• Molecular Weight: 524.57 g/mol
• Exact Mass: 524.22
• IUPAC Name: [10-[1-(2-amino-4-pyridinyl)-3-hydroxypropyl]-5-hydroxy-8-(hydroxymethyl)-2,2-dimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 2-methylbut-2-enoate
• SMILES: CC=C(C)C(=O)OC1Cc2c(c(C(CCO)c3ccnc(N)c3)c3oc(CO)cc(=O)c3c2O)OC1(C)C
• InChI: InChI=1S/C28H32N2O8/c1-5-14(2)27(35)37-20-12-18-24(34)23-19(33)11-16(13-32)36-26(23)22(25(18)38-28(20,3)4)17(7-9-31)15-6-8-30-21(29)10-15/h5-6,8,10-11,17,20,31-32,34H,7,9,12-13H2,1-4H3,(H2,29,30)
• InChIKey: SWRFKKMHJZRRAZ-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 165.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.57
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	4
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 [10-[1-(2-amino-4-pyridinyl)-3-hydroxypropyl]-5-hydroxy-8-(hydroxymethyl)-2,2-dimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 2-methylbut-2-enoate?

The IUPAC name of [10-[1-(2-amino-4-pyridinyl)-3-hydroxypropyl]-5-hydroxy-8-(hydroxymethyl)-2,2-dimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 2-methylbut-2-enoate (CID 162806688) is [10-[1-(2-amino-4-pyridinyl)-3-hydroxypropyl]-5-hydroxy-8-(hydroxymethyl)-2,2-dimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 2-methylbut-2-enoate.

What is the SMILES notation for [10-[1-(2-amino-4-pyridinyl)-3-hydroxypropyl]-5-hydroxy-8-(hydroxymethyl)-2,2-dimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 2-methylbut-2-enoate?

The canonical SMILES for [10-[1-(2-amino-4-pyridinyl)-3-hydroxypropyl]-5-hydroxy-8-(hydroxymethyl)-2,2-dimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 2-methylbut-2-enoate is CC=C(C)C(=O)OC1Cc2c(c(C(CCO)c3ccnc(N)c3)c3oc(CO)cc(=O)c3c2O)OC1(C)C.

What is the InChIKey of [10-[1-(2-amino-4-pyridinyl)-3-hydroxypropyl]-5-hydroxy-8-(hydroxymethyl)-2,2-dimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 2-methylbut-2-enoate?

The InChIKey is SWRFKKMHJZRRAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O8/c1-5-14(2)27(35)37-20-12-18-24(34)23-19(33)11-16(13-32)36-26(23)22(25(18)38-28(20,3)4)17(7-9-31)15-6-8-30-21(29)10-15/h5-6,8,10-11,17,20,31-32,34H,7,9,12-13H2,1-4H3,(H2,29,30).

What are the key properties of [10-[1-(2-amino-4-pyridinyl)-3-hydroxypropyl]-5-hydroxy-8-(hydroxymethyl)-2,2-dimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 2-methylbut-2-enoate?

[10-[1-(2-amino-4-pyridinyl)-3-hydroxypropyl]-5-hydroxy-8-(hydroxymethyl)-2,2-dimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 2-methylbut-2-enoate has a molecular weight of 524.57 g/mol, XLogP of 3.07, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [10-[1-(2-amino-4-pyridinyl)-3-hydroxypropyl]-5-hydroxy-8-(hydroxymethyl)-2,2-dimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 2-methylbut-2-enoate is sourced from PubChem (CID 162806688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).