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

C24H29NO9 — CID 162876306

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

2-[8-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-6,9-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid (PubChem CID 162876306) has the molecular formula C24H29NO9 and a molecular weight of 475.49 g/mol. Its IUPAC name is 2-[8-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-6,9-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[8-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-6,9-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid
• PubChem CID: 162876306
• Molecular Formula: C24H29NO9
• Molecular Weight: 475.49 g/mol
• Exact Mass: 475.18
• IUPAC Name: 2-[8-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-6,9-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid
• SMILES: CC1OC(CC(=O)O)CC2=C1C(=O)c1c(O)c(C3CC(N(C)C)C(O)C(C)O3)cc(O)c1C2=O
• InChI: InChI=1S/C24H29NO9/c1-9-18-13(5-11(33-9)6-17(27)28)23(31)19-15(26)7-12(22(30)20(19)24(18)32)16-8-14(25(3)4)21(29)10(2)34-16/h7,9-11,14,16,21,26,29-30H,5-6,8H2,1-4H3,(H,27,28)
• InChIKey: JXRAGIKWJMYKHD-UHFFFAOYSA-N
• XLogP: 1.57
• 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	1.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[8-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-6,9-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid (CID 162876306) is 2-[8-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-6,9-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid.

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

The canonical SMILES for 2-[8-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-6,9-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid is CC1OC(CC(=O)O)CC2=C1C(=O)c1c(O)c(C3CC(N(C)C)C(O)C(C)O3)cc(O)c1C2=O.

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

The InChIKey is JXRAGIKWJMYKHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO9/c1-9-18-13(5-11(33-9)6-17(27)28)23(31)19-15(26)7-12(22(30)20(19)24(18)32)16-8-14(25(3)4)21(29)10(2)34-16/h7,9-11,14,16,21,26,29-30H,5-6,8H2,1-4H3,(H,27,28).

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

2-[8-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-6,9-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 1.57, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-6,9-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid is sourced from PubChem (CID 162876306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).