methyl 4-(3,5-diformyl-2,4-dihydroxy-6-methylbenzoyl)oxy-2-hydroxy-3,5,6-trimethylbenzoate

C21H20O9 — CID 601423

IUPACmethyl 4-(3,5-diformyl-2,4-dihydroxy-6-methylbenzoyl)oxy-2-hydroxy-3,5,6-trimethylbenzoate
SMILESCOC(=O)c1c(C)c(C)c(OC(=O)c2c(C)c(C=O)c(O)c(C=O)c2O)c(C)c1O
InChIInChI=1S/C21H20O9/c1-8-9(2)19(11(4)16(24)14(8)20(27)29-5)30-21(28)15-10(3)12(6-22)17(25)13(7-23)18(15)26/h6-7,24-26H,1-5H3
InChIKeyTZUKIKOHNDDFPS-UHFFFAOYSA-N
MW416.38 g/mol
LogP2.67
Rot. Bonds5

About methyl 4-(3,5-diformyl-2,4-dihydroxy-6-methylbenzoyl)oxy-2-hydroxy-3,5,6-trimethylbenzoate

methyl 4-(3,5-diformyl-2,4-dihydroxy-6-methylbenzoyl)oxy-2-hydroxy-3,5,6-trimethylbenzoate (PubChem CID 601423) has the molecular formula C21H20O9 and a molecular weight of 416.38 g/mol. Its IUPAC name is methyl 4-(3,5-diformyl-2,4-dihydroxy-6-methylbenzoyl)oxy-2-hydroxy-3,5,6-trimethylbenzoate.

Molecular Properties

Compound Namemethyl 4-(3,5-diformyl-2,4-dihydroxy-6-methylbenzoyl)oxy-2-hydroxy-3,5,6-trimethylbenzoate
PubChem CID601423
Molecular FormulaC21H20O9
Molecular Weight416.38 g/mol
Exact Mass416.11
IUPAC Namemethyl 4-(3,5-diformyl-2,4-dihydroxy-6-methylbenzoyl)oxy-2-hydroxy-3,5,6-trimethylbenzoate
SMILESCOC(=O)c1c(C)c(C)c(OC(=O)c2c(C)c(C=O)c(O)c(C=O)c2O)c(C)c1O
InChIInChI=1S/C21H20O9/c1-8-9(2)19(11(4)16(24)14(8)20(27)29-5)30-21(28)15-10(3)12(6-22)17(25)13(7-23)18(15)26/h6-7,24-26H,1-5H3
InChIKeyTZUKIKOHNDDFPS-UHFFFAOYSA-N
XLogP2.67
TPSA147.43 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.38
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,5-diformyl-2,4-dihydroxy-6-methylbenzoyl)oxy-2-hydroxy-3,5,6-trimethylbenzoate?
The IUPAC name of methyl 4-(3,5-diformyl-2,4-dihydroxy-6-methylbenzoyl)oxy-2-hydroxy-3,5,6-trimethylbenzoate (CID 601423) is methyl 4-(3,5-diformyl-2,4-dihydroxy-6-methylbenzoyl)oxy-2-hydroxy-3,5,6-trimethylbenzoate.
What is the SMILES notation for methyl 4-(3,5-diformyl-2,4-dihydroxy-6-methylbenzoyl)oxy-2-hydroxy-3,5,6-trimethylbenzoate?
The canonical SMILES for methyl 4-(3,5-diformyl-2,4-dihydroxy-6-methylbenzoyl)oxy-2-hydroxy-3,5,6-trimethylbenzoate is COC(=O)c1c(C)c(C)c(OC(=O)c2c(C)c(C=O)c(O)c(C=O)c2O)c(C)c1O.
What is the InChIKey of methyl 4-(3,5-diformyl-2,4-dihydroxy-6-methylbenzoyl)oxy-2-hydroxy-3,5,6-trimethylbenzoate?
The InChIKey is TZUKIKOHNDDFPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O9/c1-8-9(2)19(11(4)16(24)14(8)20(27)29-5)30-21(28)15-10(3)12(6-22)17(25)13(7-23)18(15)26/h6-7,24-26H,1-5H3.
What are the key properties of methyl 4-(3,5-diformyl-2,4-dihydroxy-6-methylbenzoyl)oxy-2-hydroxy-3,5,6-trimethylbenzoate?
methyl 4-(3,5-diformyl-2,4-dihydroxy-6-methylbenzoyl)oxy-2-hydroxy-3,5,6-trimethylbenzoate has a molecular weight of 416.38 g/mol, XLogP of 2.67, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3,5-diformyl-2,4-dihydroxy-6-methylbenzoyl)oxy-2-hydroxy-3,5,6-trimethylbenzoate is sourced from PubChem (CID 601423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).