6-acetyl-4-[(3,4,4a,8-tetrahydroxy-5-methyl-2,3,4,5,6,7,8,8a-octahydrochromen-2-yl)oxy]-5,8-dihydroxy-7-methylnaphthalene-2-carboxylic acid

C24H28O11 — CID 162872795

About 6-acetyl-4-[(3,4,4a,8-tetrahydroxy-5-methyl-2,3,4,5,6,7,8,8a-octahydrochromen-2-yl)oxy]-5,8-dihydroxy-7-methylnaphthalene-2-carboxylic acid

6-acetyl-4-[(3,4,4a,8-tetrahydroxy-5-methyl-2,3,4,5,6,7,8,8a-octahydrochromen-2-yl)oxy]-5,8-dihydroxy-7-methylnaphthalene-2-carboxylic acid (PubChem CID 162872795) has the molecular formula C24H28O11 and a molecular weight of 492.48 g/mol. Its IUPAC name is 6-acetyl-4-[(3,4,4a,8-tetrahydroxy-5-methyl-2,3,4,5,6,7,8,8a-octahydrochromen-2-yl)oxy]-5,8-dihydroxy-7-methylnaphthalene-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-acetyl-4-[(3,4,4a,8-tetrahydroxy-5-methyl-2,3,4,5,6,7,8,8a-octahydrochromen-2-yl)oxy]-5,8-dihydroxy-7-methylnaphthalene-2-carboxylic acid
• PubChem CID: 162872795
• Molecular Formula: C24H28O11
• Molecular Weight: 492.48 g/mol
• Exact Mass: 492.16
• IUPAC Name: 6-acetyl-4-[(3,4,4a,8-tetrahydroxy-5-methyl-2,3,4,5,6,7,8,8a-octahydrochromen-2-yl)oxy]-5,8-dihydroxy-7-methylnaphthalene-2-carboxylic acid
• SMILES: CC(=O)c1c(C)c(O)c2cc(C(=O)O)cc(OC3OC4C(O)CCC(C)C4(O)C(O)C3O)c2c1O
• InChI: InChI=1S/C24H28O11/c1-8-4-5-13(26)21-24(8,33)20(30)19(29)23(35-21)34-14-7-11(22(31)32)6-12-16(14)18(28)15(10(3)25)9(2)17(12)27/h6-8,13,19-21,23,26-30,33H,4-5H2,1-3H3,(H,31,32)
• InChIKey: YBRZUBNJJSRHLD-UHFFFAOYSA-N
• XLogP: 0.81
• TPSA: 194.21 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.48
LogP ≤ 5	0.81
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-acetyl-4-[(3,4,4a,8-tetrahydroxy-5-methyl-2,3,4,5,6,7,8,8a-octahydrochromen-2-yl)oxy]-5,8-dihydroxy-7-methylnaphthalene-2-carboxylic acid?

The IUPAC name of 6-acetyl-4-[(3,4,4a,8-tetrahydroxy-5-methyl-2,3,4,5,6,7,8,8a-octahydrochromen-2-yl)oxy]-5,8-dihydroxy-7-methylnaphthalene-2-carboxylic acid (CID 162872795) is 6-acetyl-4-[(3,4,4a,8-tetrahydroxy-5-methyl-2,3,4,5,6,7,8,8a-octahydrochromen-2-yl)oxy]-5,8-dihydroxy-7-methylnaphthalene-2-carboxylic acid.

What is the SMILES notation for 6-acetyl-4-[(3,4,4a,8-tetrahydroxy-5-methyl-2,3,4,5,6,7,8,8a-octahydrochromen-2-yl)oxy]-5,8-dihydroxy-7-methylnaphthalene-2-carboxylic acid?

The canonical SMILES for 6-acetyl-4-[(3,4,4a,8-tetrahydroxy-5-methyl-2,3,4,5,6,7,8,8a-octahydrochromen-2-yl)oxy]-5,8-dihydroxy-7-methylnaphthalene-2-carboxylic acid is CC(=O)c1c(C)c(O)c2cc(C(=O)O)cc(OC3OC4C(O)CCC(C)C4(O)C(O)C3O)c2c1O.

What is the InChIKey of 6-acetyl-4-[(3,4,4a,8-tetrahydroxy-5-methyl-2,3,4,5,6,7,8,8a-octahydrochromen-2-yl)oxy]-5,8-dihydroxy-7-methylnaphthalene-2-carboxylic acid?

The InChIKey is YBRZUBNJJSRHLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O11/c1-8-4-5-13(26)21-24(8,33)20(30)19(29)23(35-21)34-14-7-11(22(31)32)6-12-16(14)18(28)15(10(3)25)9(2)17(12)27/h6-8,13,19-21,23,26-30,33H,4-5H2,1-3H3,(H,31,32).

What are the key properties of 6-acetyl-4-[(3,4,4a,8-tetrahydroxy-5-methyl-2,3,4,5,6,7,8,8a-octahydrochromen-2-yl)oxy]-5,8-dihydroxy-7-methylnaphthalene-2-carboxylic acid?

6-acetyl-4-[(3,4,4a,8-tetrahydroxy-5-methyl-2,3,4,5,6,7,8,8a-octahydrochromen-2-yl)oxy]-5,8-dihydroxy-7-methylnaphthalene-2-carboxylic acid has a molecular weight of 492.48 g/mol, XLogP of 0.81, 4 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-acetyl-4-[(3,4,4a,8-tetrahydroxy-5-methyl-2,3,4,5,6,7,8,8a-octahydrochromen-2-yl)oxy]-5,8-dihydroxy-7-methylnaphthalene-2-carboxylic acid is sourced from PubChem (CID 162872795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).