methyl 2-[8-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-4,9-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate

C25H31NO9 — CID 85096908

About methyl 2-[8-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-4,9-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate

methyl 2-[8-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-4,9-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate (PubChem CID 85096908) has the molecular formula C25H31NO9 and a molecular weight of 489.52 g/mol. Its IUPAC name is methyl 2-[8-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-4,9-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[8-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-4,9-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate
• PubChem CID: 85096908
• Molecular Formula: C25H31NO9
• Molecular Weight: 489.52 g/mol
• Exact Mass: 489.20
• IUPAC Name: methyl 2-[8-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-4,9-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate
• SMILES: COC(=O)CC1OC(C)C2=C(C(=O)c3ccc(C4CC(N(C)C)C(O)C(C)O4)c(O)c3C2=O)C1O
• InChI: InChI=1S/C25H31NO9/c1-10-18-20(24(31)16(34-10)9-17(27)33-5)23(30)13-7-6-12(22(29)19(13)25(18)32)15-8-14(26(3)4)21(28)11(2)35-15/h6-7,10-11,14-16,21,24,28-29,31H,8-9H2,1-5H3
• InChIKey: YPUKEVIVDLXYHG-UHFFFAOYSA-N
• XLogP: 0.92
• TPSA: 142.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.52
LogP ≤ 5	0.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[8-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-4,9-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate?

The IUPAC name of methyl 2-[8-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-4,9-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate (CID 85096908) is methyl 2-[8-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-4,9-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate.

What is the SMILES notation for methyl 2-[8-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-4,9-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate?

The canonical SMILES for methyl 2-[8-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-4,9-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate is COC(=O)CC1OC(C)C2=C(C(=O)c3ccc(C4CC(N(C)C)C(O)C(C)O4)c(O)c3C2=O)C1O.

What is the InChIKey of methyl 2-[8-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-4,9-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate?

The InChIKey is YPUKEVIVDLXYHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO9/c1-10-18-20(24(31)16(34-10)9-17(27)33-5)23(30)13-7-6-12(22(29)19(13)25(18)32)15-8-14(26(3)4)21(28)11(2)35-15/h6-7,10-11,14-16,21,24,28-29,31H,8-9H2,1-5H3.

What are the key properties of methyl 2-[8-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-4,9-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate?

methyl 2-[8-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-4,9-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate has a molecular weight of 489.52 g/mol, XLogP of 0.92, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[8-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-4,9-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate is sourced from PubChem (CID 85096908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).