methyl 2,6-dihydroxy-4-(2-hydroxy-4,6-dimethoxy-3-methylbenzoyl)oxy-3-methylbenzoate

C19H20O9 — CID 100921037

IUPACmethyl 2,6-dihydroxy-4-(2-hydroxy-4,6-dimethoxy-3-methylbenzoyl)oxy-3-methylbenzoate
SMILESCOC(=O)c1c(O)cc(OC(=O)c2c(OC)cc(OC)c(C)c2O)c(C)c1O
InChIInChI=1S/C19H20O9/c1-8-11(25-3)7-13(26-4)15(17(8)22)19(24)28-12-6-10(20)14(18(23)27-5)16(21)9(12)2/h6-7,20-22H,1-5H3
InChIKeySCIQJXGBHGETBS-UHFFFAOYSA-N
MW392.36 g/mol
LogP2.44
Rot. Bonds5

About methyl 2,6-dihydroxy-4-(2-hydroxy-4,6-dimethoxy-3-methylbenzoyl)oxy-3-methylbenzoate

methyl 2,6-dihydroxy-4-(2-hydroxy-4,6-dimethoxy-3-methylbenzoyl)oxy-3-methylbenzoate (PubChem CID 100921037) has the molecular formula C19H20O9 and a molecular weight of 392.36 g/mol. Its IUPAC name is methyl 2,6-dihydroxy-4-(2-hydroxy-4,6-dimethoxy-3-methylbenzoyl)oxy-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 2,6-dihydroxy-4-(2-hydroxy-4,6-dimethoxy-3-methylbenzoyl)oxy-3-methylbenzoate
PubChem CID100921037
Molecular FormulaC19H20O9
Molecular Weight392.36 g/mol
Exact Mass392.11
IUPAC Namemethyl 2,6-dihydroxy-4-(2-hydroxy-4,6-dimethoxy-3-methylbenzoyl)oxy-3-methylbenzoate
SMILESCOC(=O)c1c(O)cc(OC(=O)c2c(OC)cc(OC)c(C)c2O)c(C)c1O
InChIInChI=1S/C19H20O9/c1-8-11(25-3)7-13(26-4)15(17(8)22)19(24)28-12-6-10(20)14(18(23)27-5)16(21)9(12)2/h6-7,20-22H,1-5H3
InChIKeySCIQJXGBHGETBS-UHFFFAOYSA-N
XLogP2.44
TPSA131.75 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.36
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 2,6-dihydroxy-4-(2-hydroxy-4,6-dimethoxy-3-methylbenzoyl)oxy-3-methylbenzoate with MolForge

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Related Compounds

methyl 3-formyl-2,6-dihydroxy-4-methoxybenzoate
CID 71332014
methyl 3,4,6-trimethoxy-2-methylbenzoate
CID 14037919
3,5-dimethoxy-2,6-dimethylphenol
CID 25145990
(3-hydroxy-4-methoxycarbonyl-5-methylphenyl) 2,4-dihydroxy-3,6-dimethylbenzoate
CID 10593660
methyl 2-amino-6-hydroxy-3,4-dimethoxybenzoate
CID 84691006
1-(2,4-dihydroxy-6-methoxy-3-methylphenyl)-2-hydroxyethanone
CID 91352605
4-[4-(2,4-dihydroxy-3,6-dimethylbenzoyl)oxy-6-methoxy-2,3-dimethylbenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid
CID 10370367
methyl 3,6-dimethoxy-2-methylbenzoate
CID 10536412
4-[4-(2,4-dihydroxy-6-methylbenzoyl)oxy-2-methoxy-3,6-dimethylbenzoyl]oxy-2-hydroxy-3,6-dimethylbenzoic acid
CID 139590469
methyl 6-hydroxy-3,4-dimethyl-2-methylsulfanylbenzoate
CID 102436913
dimethyl 2,6-dihydroxybenzene-1,4-dicarboxylate
CID 11790883
1-(2-hydroxy-4,6-dimethoxy-3-methylphenyl)-3-phenylpropan-1-one
CID 15747330

Frequently Asked Questions

What is the IUPAC name of methyl 2,6-dihydroxy-4-(2-hydroxy-4,6-dimethoxy-3-methylbenzoyl)oxy-3-methylbenzoate?
The IUPAC name of methyl 2,6-dihydroxy-4-(2-hydroxy-4,6-dimethoxy-3-methylbenzoyl)oxy-3-methylbenzoate (CID 100921037) is methyl 2,6-dihydroxy-4-(2-hydroxy-4,6-dimethoxy-3-methylbenzoyl)oxy-3-methylbenzoate.
What is the SMILES notation for methyl 2,6-dihydroxy-4-(2-hydroxy-4,6-dimethoxy-3-methylbenzoyl)oxy-3-methylbenzoate?
The canonical SMILES for methyl 2,6-dihydroxy-4-(2-hydroxy-4,6-dimethoxy-3-methylbenzoyl)oxy-3-methylbenzoate is COC(=O)c1c(O)cc(OC(=O)c2c(OC)cc(OC)c(C)c2O)c(C)c1O.
What is the InChIKey of methyl 2,6-dihydroxy-4-(2-hydroxy-4,6-dimethoxy-3-methylbenzoyl)oxy-3-methylbenzoate?
The InChIKey is SCIQJXGBHGETBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O9/c1-8-11(25-3)7-13(26-4)15(17(8)22)19(24)28-12-6-10(20)14(18(23)27-5)16(21)9(12)2/h6-7,20-22H,1-5H3.
What are the key properties of methyl 2,6-dihydroxy-4-(2-hydroxy-4,6-dimethoxy-3-methylbenzoyl)oxy-3-methylbenzoate?
methyl 2,6-dihydroxy-4-(2-hydroxy-4,6-dimethoxy-3-methylbenzoyl)oxy-3-methylbenzoate has a molecular weight of 392.36 g/mol, XLogP of 2.44, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,6-dihydroxy-4-(2-hydroxy-4,6-dimethoxy-3-methylbenzoyl)oxy-3-methylbenzoate is sourced from PubChem (CID 100921037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).