methyl 2-hydroxy-3-[(2-hydroxy-3-methoxycarbonyl-5-methylphenyl)methyl]-5-methylbenzoate

C19H20O6 — CID 1211689

IUPACmethyl 2-hydroxy-3-[(2-hydroxy-3-methoxycarbonyl-5-methylphenyl)methyl]-5-methylbenzoate
SMILESCOC(=O)c1cc(C)cc(Cc2cc(C)cc(C(=O)OC)c2O)c1O
InChIInChI=1S/C19H20O6/c1-10-5-12(16(20)14(7-10)18(22)24-3)9-13-6-11(2)8-15(17(13)21)19(23)25-4/h5-8,20-21H,9H2,1-4H3
InChIKeyZEHWUWKFMFCGQN-UHFFFAOYSA-N
MW344.36 g/mol
LogP2.88
Rot. Bonds4

About methyl 2-hydroxy-3-[(2-hydroxy-3-methoxycarbonyl-5-methylphenyl)methyl]-5-methylbenzoate

methyl 2-hydroxy-3-[(2-hydroxy-3-methoxycarbonyl-5-methylphenyl)methyl]-5-methylbenzoate (PubChem CID 1211689) has the molecular formula C19H20O6 and a molecular weight of 344.36 g/mol. Its IUPAC name is methyl 2-hydroxy-3-[(2-hydroxy-3-methoxycarbonyl-5-methylphenyl)methyl]-5-methylbenzoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-3-[(2-hydroxy-3-methoxycarbonyl-5-methylphenyl)methyl]-5-methylbenzoate
PubChem CID1211689
Molecular FormulaC19H20O6
Molecular Weight344.36 g/mol
Exact Mass344.13
IUPAC Namemethyl 2-hydroxy-3-[(2-hydroxy-3-methoxycarbonyl-5-methylphenyl)methyl]-5-methylbenzoate
SMILESCOC(=O)c1cc(C)cc(Cc2cc(C)cc(C(=O)OC)c2O)c1O
InChIInChI=1S/C19H20O6/c1-10-5-12(16(20)14(7-10)18(22)24-3)9-13-6-11(2)8-15(17(13)21)19(23)25-4/h5-8,20-21H,9H2,1-4H3
InChIKeyZEHWUWKFMFCGQN-UHFFFAOYSA-N
XLogP2.88
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-benzyl-2-hydroxy-5-methylbenzoate
CID 11858624
methyl 5-amino-3-[(5-amino-2-hydroxy-3-methoxycarbonylphenyl)methyl]-2-hydroxybenzoate
CID 25230852
methyl 3-ethyl-2-methoxy-5-methylbenzoate
CID 20687255
methyl 2-bromo-3-hydroxy-5-methylbenzoate
CID 86112744
methyl 2-hydroxy-5-(4-methylphenyl)-3-propylbenzoate
CID 143170652
dimethyl 3,5-dimethylbenzene-1,2-dicarboxylate
CID 11499546
methyl 5-[3,5-bis(4-hydroxy-3-methoxycarbonyl-5-propylphenyl)phenyl]-2-hydroxy-3-propylbenzoate
CID 14925170
methyl 2-amino-3,5-dimethylbenzoate
CID 10702497
methyl 4-bromo-5-[(2-bromo-3,4-dimethoxy-5-methoxycarbonylphenyl)methyl]-2,3-dimethoxybenzoate
CID 132564114
methyl 2-(chloromethyl)-4-methylbenzoate
CID 147716763
methyl 5-[(4-tert-butylphenyl)sulfonylamino]-3-[[5-[(4-tert-butylphenyl)sulfonylamino]-2-hydroxy-3-methoxycarbonylphenyl]methyl]-2-hydroxybenzoate
CID 25230924
methyl 3-chloro-5-(3,5-dimethylphenyl)-2-hydroxy-4-methylbenzoate
CID 138970451

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-3-[(2-hydroxy-3-methoxycarbonyl-5-methylphenyl)methyl]-5-methylbenzoate?
The IUPAC name of methyl 2-hydroxy-3-[(2-hydroxy-3-methoxycarbonyl-5-methylphenyl)methyl]-5-methylbenzoate (CID 1211689) is methyl 2-hydroxy-3-[(2-hydroxy-3-methoxycarbonyl-5-methylphenyl)methyl]-5-methylbenzoate.
What is the SMILES notation for methyl 2-hydroxy-3-[(2-hydroxy-3-methoxycarbonyl-5-methylphenyl)methyl]-5-methylbenzoate?
The canonical SMILES for methyl 2-hydroxy-3-[(2-hydroxy-3-methoxycarbonyl-5-methylphenyl)methyl]-5-methylbenzoate is COC(=O)c1cc(C)cc(Cc2cc(C)cc(C(=O)OC)c2O)c1O.
What is the InChIKey of methyl 2-hydroxy-3-[(2-hydroxy-3-methoxycarbonyl-5-methylphenyl)methyl]-5-methylbenzoate?
The InChIKey is ZEHWUWKFMFCGQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O6/c1-10-5-12(16(20)14(7-10)18(22)24-3)9-13-6-11(2)8-15(17(13)21)19(23)25-4/h5-8,20-21H,9H2,1-4H3.
What are the key properties of methyl 2-hydroxy-3-[(2-hydroxy-3-methoxycarbonyl-5-methylphenyl)methyl]-5-methylbenzoate?
methyl 2-hydroxy-3-[(2-hydroxy-3-methoxycarbonyl-5-methylphenyl)methyl]-5-methylbenzoate has a molecular weight of 344.36 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-3-[(2-hydroxy-3-methoxycarbonyl-5-methylphenyl)methyl]-5-methylbenzoate is sourced from PubChem (CID 1211689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).