4-[4-(2,4-dihydroxy-3,6-dimethylbenzoyl)oxy-2,3,5,6-tetramethylbenzoyl]oxy-2-hydroxy-3,5,6-trimethylbenzoic acid

C30H32O9 — CID 72707208

About 4-[4-(2,4-dihydroxy-3,6-dimethylbenzoyl)oxy-2,3,5,6-tetramethylbenzoyl]oxy-2-hydroxy-3,5,6-trimethylbenzoic acid

4-[4-(2,4-dihydroxy-3,6-dimethylbenzoyl)oxy-2,3,5,6-tetramethylbenzoyl]oxy-2-hydroxy-3,5,6-trimethylbenzoic acid (PubChem CID 72707208) has the molecular formula C30H32O9 and a molecular weight of 536.58 g/mol. Its IUPAC name is 4-[4-(2,4-dihydroxy-3,6-dimethylbenzoyl)oxy-2,3,5,6-tetramethylbenzoyl]oxy-2-hydroxy-3,5,6-trimethylbenzoic acid.

Molecular Properties

• Compound Name: 4-[4-(2,4-dihydroxy-3,6-dimethylbenzoyl)oxy-2,3,5,6-tetramethylbenzoyl]oxy-2-hydroxy-3,5,6-trimethylbenzoic acid
• PubChem CID: 72707208
• Molecular Formula: C30H32O9
• Molecular Weight: 536.58 g/mol
• Exact Mass: 536.20
• IUPAC Name: 4-[4-(2,4-dihydroxy-3,6-dimethylbenzoyl)oxy-2,3,5,6-tetramethylbenzoyl]oxy-2-hydroxy-3,5,6-trimethylbenzoic acid
• SMILES: Cc1cc(O)c(C)c(O)c1C(=O)Oc1c(C)c(C)c(C(=O)Oc2c(C)c(C)c(C(=O)O)c(O)c2C)c(C)c1C
• InChI: InChI=1S/C30H32O9/c1-11-10-20(31)18(8)24(32)21(11)29(36)38-26-15(5)12(2)22(13(3)16(26)6)30(37)39-27-17(7)14(4)23(28(34)35)25(33)19(27)9/h10,31-33H,1-9H3,(H,34,35)
• InChIKey: CCDMRMVUWDUXJK-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 150.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.58
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,4-dihydroxy-3,6-dimethylbenzoyl)oxy-2,3,5,6-tetramethylbenzoyl]oxy-2-hydroxy-3,5,6-trimethylbenzoic acid?

The IUPAC name of 4-[4-(2,4-dihydroxy-3,6-dimethylbenzoyl)oxy-2,3,5,6-tetramethylbenzoyl]oxy-2-hydroxy-3,5,6-trimethylbenzoic acid (CID 72707208) is 4-[4-(2,4-dihydroxy-3,6-dimethylbenzoyl)oxy-2,3,5,6-tetramethylbenzoyl]oxy-2-hydroxy-3,5,6-trimethylbenzoic acid.

What is the SMILES notation for 4-[4-(2,4-dihydroxy-3,6-dimethylbenzoyl)oxy-2,3,5,6-tetramethylbenzoyl]oxy-2-hydroxy-3,5,6-trimethylbenzoic acid?

The canonical SMILES for 4-[4-(2,4-dihydroxy-3,6-dimethylbenzoyl)oxy-2,3,5,6-tetramethylbenzoyl]oxy-2-hydroxy-3,5,6-trimethylbenzoic acid is Cc1cc(O)c(C)c(O)c1C(=O)Oc1c(C)c(C)c(C(=O)Oc2c(C)c(C)c(C(=O)O)c(O)c2C)c(C)c1C.

What is the InChIKey of 4-[4-(2,4-dihydroxy-3,6-dimethylbenzoyl)oxy-2,3,5,6-tetramethylbenzoyl]oxy-2-hydroxy-3,5,6-trimethylbenzoic acid?

The InChIKey is CCDMRMVUWDUXJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32O9/c1-11-10-20(31)18(8)24(32)21(11)29(36)38-26-15(5)12(2)22(13(3)16(26)6)30(37)39-27-17(7)14(4)23(28(34)35)25(33)19(27)9/h10,31-33H,1-9H3,(H,34,35).

What are the key properties of 4-[4-(2,4-dihydroxy-3,6-dimethylbenzoyl)oxy-2,3,5,6-tetramethylbenzoyl]oxy-2-hydroxy-3,5,6-trimethylbenzoic acid?

4-[4-(2,4-dihydroxy-3,6-dimethylbenzoyl)oxy-2,3,5,6-tetramethylbenzoyl]oxy-2-hydroxy-3,5,6-trimethylbenzoic acid has a molecular weight of 536.58 g/mol, XLogP of 5.72, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(2,4-dihydroxy-3,6-dimethylbenzoyl)oxy-2,3,5,6-tetramethylbenzoyl]oxy-2-hydroxy-3,5,6-trimethylbenzoic acid is sourced from PubChem (CID 72707208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).