4-[4-(2,4-dihydroxy-6-methylbenzoyl)oxy-2-methoxy-3,6-dimethylbenzoyl]oxy-2-hydroxy-3,6-dimethylbenzoic acid

C27H26O10 — CID 139590469

IUPAC4-[4-(2,4-dihydroxy-6-methylbenzoyl)oxy-2-methoxy-3,6-dimethylbenzoyl]oxy-2-hydroxy-3,6-dimethylbenzoic acid
SMILESCOc1c(C)c(OC(=O)c2c(C)cc(O)cc2O)cc(C)c1C(=O)Oc1cc(C)c(C(=O)O)c(O)c1C
InChIInChI=1S/C27H26O10/c1-11-7-16(28)10-17(29)20(11)26(33)37-19-9-13(3)22(24(35-6)15(19)5)27(34)36-18-8-12(2)21(25(31)32)23(30)14(18)4/h7-10,28-30H,1-6H3,(H,31,32)
InChIKeyGYMXYUCNOOOJKD-UHFFFAOYSA-N
MW510.50 g/mol
LogP4.49
Rot. Bonds6

About 4-[4-(2,4-dihydroxy-6-methylbenzoyl)oxy-2-methoxy-3,6-dimethylbenzoyl]oxy-2-hydroxy-3,6-dimethylbenzoic acid

4-[4-(2,4-dihydroxy-6-methylbenzoyl)oxy-2-methoxy-3,6-dimethylbenzoyl]oxy-2-hydroxy-3,6-dimethylbenzoic acid (PubChem CID 139590469) has the molecular formula C27H26O10 and a molecular weight of 510.50 g/mol. Its IUPAC name is 4-[4-(2,4-dihydroxy-6-methylbenzoyl)oxy-2-methoxy-3,6-dimethylbenzoyl]oxy-2-hydroxy-3,6-dimethylbenzoic acid.

Molecular Properties

Compound Name4-[4-(2,4-dihydroxy-6-methylbenzoyl)oxy-2-methoxy-3,6-dimethylbenzoyl]oxy-2-hydroxy-3,6-dimethylbenzoic acid
PubChem CID139590469
Molecular FormulaC27H26O10
Molecular Weight510.50 g/mol
Exact Mass510.15
IUPAC Name4-[4-(2,4-dihydroxy-6-methylbenzoyl)oxy-2-methoxy-3,6-dimethylbenzoyl]oxy-2-hydroxy-3,6-dimethylbenzoic acid
SMILESCOc1c(C)c(OC(=O)c2c(C)cc(O)cc2O)cc(C)c1C(=O)Oc1cc(C)c(C(=O)O)c(O)c1C
InChIInChI=1S/C27H26O10/c1-11-7-16(28)10-17(29)20(11)26(33)37-19-9-13(3)22(24(35-6)15(19)5)27(34)36-18-8-12(2)21(25(31)32)23(30)14(18)4/h7-10,28-30H,1-6H3,(H,31,32)
InChIKeyGYMXYUCNOOOJKD-UHFFFAOYSA-N
XLogP4.49
TPSA159.82 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.50
LogP ≤ 54.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,4-dihydroxy-6-methylbenzoyl)oxy-2-methoxy-3,6-dimethylbenzoyl]oxy-2-hydroxy-3,6-dimethylbenzoic acid?
The IUPAC name of 4-[4-(2,4-dihydroxy-6-methylbenzoyl)oxy-2-methoxy-3,6-dimethylbenzoyl]oxy-2-hydroxy-3,6-dimethylbenzoic acid (CID 139590469) is 4-[4-(2,4-dihydroxy-6-methylbenzoyl)oxy-2-methoxy-3,6-dimethylbenzoyl]oxy-2-hydroxy-3,6-dimethylbenzoic acid.
What is the SMILES notation for 4-[4-(2,4-dihydroxy-6-methylbenzoyl)oxy-2-methoxy-3,6-dimethylbenzoyl]oxy-2-hydroxy-3,6-dimethylbenzoic acid?
The canonical SMILES for 4-[4-(2,4-dihydroxy-6-methylbenzoyl)oxy-2-methoxy-3,6-dimethylbenzoyl]oxy-2-hydroxy-3,6-dimethylbenzoic acid is COc1c(C)c(OC(=O)c2c(C)cc(O)cc2O)cc(C)c1C(=O)Oc1cc(C)c(C(=O)O)c(O)c1C.
What is the InChIKey of 4-[4-(2,4-dihydroxy-6-methylbenzoyl)oxy-2-methoxy-3,6-dimethylbenzoyl]oxy-2-hydroxy-3,6-dimethylbenzoic acid?
The InChIKey is GYMXYUCNOOOJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26O10/c1-11-7-16(28)10-17(29)20(11)26(33)37-19-9-13(3)22(24(35-6)15(19)5)27(34)36-18-8-12(2)21(25(31)32)23(30)14(18)4/h7-10,28-30H,1-6H3,(H,31,32).
What are the key properties of 4-[4-(2,4-dihydroxy-6-methylbenzoyl)oxy-2-methoxy-3,6-dimethylbenzoyl]oxy-2-hydroxy-3,6-dimethylbenzoic acid?
4-[4-(2,4-dihydroxy-6-methylbenzoyl)oxy-2-methoxy-3,6-dimethylbenzoyl]oxy-2-hydroxy-3,6-dimethylbenzoic acid has a molecular weight of 510.50 g/mol, XLogP of 4.49, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,4-dihydroxy-6-methylbenzoyl)oxy-2-methoxy-3,6-dimethylbenzoyl]oxy-2-hydroxy-3,6-dimethylbenzoic acid is sourced from PubChem (CID 139590469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).