2-hydroxy-4-[2-hydroxy-4-(4-hydroxy-2,3-dimethoxy-6-methylbenzoyl)oxy-6-methylbenzoyl]oxy-6-methylbenzoic acid

C26H24O11 — CID 14408151

About 2-hydroxy-4-[2-hydroxy-4-(4-hydroxy-2,3-dimethoxy-6-methylbenzoyl)oxy-6-methylbenzoyl]oxy-6-methylbenzoic acid

2-hydroxy-4-[2-hydroxy-4-(4-hydroxy-2,3-dimethoxy-6-methylbenzoyl)oxy-6-methylbenzoyl]oxy-6-methylbenzoic acid (PubChem CID 14408151) has the molecular formula C26H24O11 and a molecular weight of 512.47 g/mol. Its IUPAC name is 2-hydroxy-4-[2-hydroxy-4-(4-hydroxy-2,3-dimethoxy-6-methylbenzoyl)oxy-6-methylbenzoyl]oxy-6-methylbenzoic acid.

Molecular Properties

• Compound Name: 2-hydroxy-4-[2-hydroxy-4-(4-hydroxy-2,3-dimethoxy-6-methylbenzoyl)oxy-6-methylbenzoyl]oxy-6-methylbenzoic acid
• PubChem CID: 14408151
• Molecular Formula: C26H24O11
• Molecular Weight: 512.47 g/mol
• Exact Mass: 512.13
• IUPAC Name: 2-hydroxy-4-[2-hydroxy-4-(4-hydroxy-2,3-dimethoxy-6-methylbenzoyl)oxy-6-methylbenzoyl]oxy-6-methylbenzoic acid
• SMILES: COc1c(O)cc(C)c(C(=O)Oc2cc(C)c(C(=O)Oc3cc(C)c(C(=O)O)c(O)c3)c(O)c2)c1OC
• InChI: InChI=1S/C26H24O11/c1-11-6-14(9-16(27)19(11)24(30)31)36-25(32)20-12(2)7-15(10-17(20)28)37-26(33)21-13(3)8-18(29)22(34-4)23(21)35-5/h6-10,27-29H,1-5H3,(H,30,31)
• InChIKey: KZBAQNKNDCEFHX-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 169.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.47
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-[2-hydroxy-4-(4-hydroxy-2,3-dimethoxy-6-methylbenzoyl)oxy-6-methylbenzoyl]oxy-6-methylbenzoic acid?

The IUPAC name of 2-hydroxy-4-[2-hydroxy-4-(4-hydroxy-2,3-dimethoxy-6-methylbenzoyl)oxy-6-methylbenzoyl]oxy-6-methylbenzoic acid (CID 14408151) is 2-hydroxy-4-[2-hydroxy-4-(4-hydroxy-2,3-dimethoxy-6-methylbenzoyl)oxy-6-methylbenzoyl]oxy-6-methylbenzoic acid.

What is the SMILES notation for 2-hydroxy-4-[2-hydroxy-4-(4-hydroxy-2,3-dimethoxy-6-methylbenzoyl)oxy-6-methylbenzoyl]oxy-6-methylbenzoic acid?

The canonical SMILES for 2-hydroxy-4-[2-hydroxy-4-(4-hydroxy-2,3-dimethoxy-6-methylbenzoyl)oxy-6-methylbenzoyl]oxy-6-methylbenzoic acid is COc1c(O)cc(C)c(C(=O)Oc2cc(C)c(C(=O)Oc3cc(C)c(C(=O)O)c(O)c3)c(O)c2)c1OC.

What is the InChIKey of 2-hydroxy-4-[2-hydroxy-4-(4-hydroxy-2,3-dimethoxy-6-methylbenzoyl)oxy-6-methylbenzoyl]oxy-6-methylbenzoic acid?

The InChIKey is KZBAQNKNDCEFHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24O11/c1-11-6-14(9-16(27)19(11)24(30)31)36-25(32)20-12(2)7-15(10-17(20)28)37-26(33)21-13(3)8-18(29)22(34-4)23(21)35-5/h6-10,27-29H,1-5H3,(H,30,31).

What are the key properties of 2-hydroxy-4-[2-hydroxy-4-(4-hydroxy-2,3-dimethoxy-6-methylbenzoyl)oxy-6-methylbenzoyl]oxy-6-methylbenzoic acid?

2-hydroxy-4-[2-hydroxy-4-(4-hydroxy-2,3-dimethoxy-6-methylbenzoyl)oxy-6-methylbenzoyl]oxy-6-methylbenzoic acid has a molecular weight of 512.47 g/mol, XLogP of 3.88, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-4-[2-hydroxy-4-(4-hydroxy-2,3-dimethoxy-6-methylbenzoyl)oxy-6-methylbenzoyl]oxy-6-methylbenzoic acid is sourced from PubChem (CID 14408151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).