2-[7-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-4,6-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid

C24H29NO9 — CID 162888267

About 2-[7-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-4,6-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid

2-[7-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-4,6-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid (PubChem CID 162888267) has the molecular formula C24H29NO9 and a molecular weight of 475.49 g/mol. Its IUPAC name is 2-[7-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-4,6-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[7-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-4,6-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid
• PubChem CID: 162888267
• Molecular Formula: C24H29NO9
• Molecular Weight: 475.49 g/mol
• Exact Mass: 475.18
• IUPAC Name: 2-[7-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-4,6-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid
• SMILES: CC1OC(CC(=O)O)C(O)C2=C1C(=O)c1ccc(C3CC(N(C)C)C(O)C(C)O3)c(O)c1C2=O
• InChI: InChI=1S/C24H29NO9/c1-9-17-19(23(31)15(33-9)8-16(26)27)24(32)18-12(22(17)30)6-5-11(21(18)29)14-7-13(25(3)4)20(28)10(2)34-14/h5-6,9-10,13-15,20,23,28-29,31H,7-8H2,1-4H3,(H,26,27)
• InChIKey: BYISJHXKAWQIFP-UHFFFAOYSA-N
• XLogP: 0.83
• TPSA: 153.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.49
LogP ≤ 5	0.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[7-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-4,6-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid?

The IUPAC name of 2-[7-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-4,6-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid (CID 162888267) is 2-[7-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-4,6-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid.

What is the SMILES notation for 2-[7-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-4,6-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid?

The canonical SMILES for 2-[7-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-4,6-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid is CC1OC(CC(=O)O)C(O)C2=C1C(=O)c1ccc(C3CC(N(C)C)C(O)C(C)O3)c(O)c1C2=O.

What is the InChIKey of 2-[7-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-4,6-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid?

The InChIKey is BYISJHXKAWQIFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO9/c1-9-17-19(23(31)15(33-9)8-16(26)27)24(32)18-12(22(17)30)6-5-11(21(18)29)14-7-13(25(3)4)20(28)10(2)34-14/h5-6,9-10,13-15,20,23,28-29,31H,7-8H2,1-4H3,(H,26,27).

What are the key properties of 2-[7-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-4,6-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid?

2-[7-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-4,6-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid has a molecular weight of 475.49 g/mol, XLogP of 0.83, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-4,6-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid is sourced from PubChem (CID 162888267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).