(3-hydroxy-4-methoxycarbonyl-5-methylphenyl) 2,4-dihydroxy-3,6-dimethylbenzoate

C18H18O7 — CID 10593660

IUPAC(3-hydroxy-4-methoxycarbonyl-5-methylphenyl) 2,4-dihydroxy-3,6-dimethylbenzoate
SMILESCOC(=O)c1c(C)cc(OC(=O)c2c(C)cc(O)c(C)c2O)cc1O
InChIInChI=1S/C18H18O7/c1-8-5-11(7-13(20)14(8)17(22)24-4)25-18(23)15-9(2)6-12(19)10(3)16(15)21/h5-7,19-21H,1-4H3
InChIKeyXMJRFIFLGWMUTJ-UHFFFAOYSA-N
MW346.34 g/mol
LogP2.73
Rot. Bonds3

About (3-hydroxy-4-methoxycarbonyl-5-methylphenyl) 2,4-dihydroxy-3,6-dimethylbenzoate

(3-hydroxy-4-methoxycarbonyl-5-methylphenyl) 2,4-dihydroxy-3,6-dimethylbenzoate (PubChem CID 10593660) has the molecular formula C18H18O7 and a molecular weight of 346.34 g/mol. Its IUPAC name is (3-hydroxy-4-methoxycarbonyl-5-methylphenyl) 2,4-dihydroxy-3,6-dimethylbenzoate.

Molecular Properties

Compound Name(3-hydroxy-4-methoxycarbonyl-5-methylphenyl) 2,4-dihydroxy-3,6-dimethylbenzoate
PubChem CID10593660
Molecular FormulaC18H18O7
Molecular Weight346.34 g/mol
Exact Mass346.11
IUPAC Name(3-hydroxy-4-methoxycarbonyl-5-methylphenyl) 2,4-dihydroxy-3,6-dimethylbenzoate
SMILESCOC(=O)c1c(C)cc(OC(=O)c2c(C)cc(O)c(C)c2O)cc1O
InChIInChI=1S/C18H18O7/c1-8-5-11(7-13(20)14(8)17(22)24-4)25-18(23)15-9(2)6-12(19)10(3)16(15)21/h5-7,19-21H,1-4H3
InChIKeyXMJRFIFLGWMUTJ-UHFFFAOYSA-N
XLogP2.73
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[3-hydroxy-4-(3-hydroxy-4-methoxycarbonyl-5-methylphenoxy)carbonyl-5-methylphenyl] 2,4-dihydroxy-6-methylbenzoate
CID 10096758
(4-ethoxycarbonyl-3-hydroxy-5-methylphenyl) 4-hydroxy-2-methoxy-3,6-dimethylbenzoate
CID 10571428
methyl 2-hydroxy-4,6-dimethylbenzoate;methyl 2,4,6-trimethylbenzoate
CID 161420499
2-hydroxy-4-[2-hydroxy-4-(4-hydroxy-2,3-dimethoxy-6-methylbenzoyl)oxy-6-methylbenzoyl]oxy-6-methylbenzoic acid
CID 14408151
(3-hydroxy-2,5,6-trimethylphenyl) 4-(2,4-dihydroxy-3,6-dimethylbenzoyl)oxy-2-hydroxy-3,5,6-trimethylbenzoate
CID 10962054
methyl 3-bromo-2,4-dihydroxy-6-methylbenzoate
CID 10858235
(4-ethoxycarbonyl-3-hydroxy-5-methylphenyl) 2-hydroxy-4-[(4-methoxyphenyl)methoxy]-3,6-dimethylbenzoate
CID 10648392
(2R)-2-[[2-hydroxy-4-[2-hydroxy-4-(2-hydroxy-4-methoxy-6-methylbenzoyl)oxy-6-methylbenzoyl]oxy-6-methylbenzoyl]amino]propanoic acid
CID 25243663
4-[4-(2,4-dihydroxy-3,6-dimethylbenzoyl)oxy-2,3,5,6-tetramethylbenzoyl]oxy-2-hydroxy-3,5,6-trimethylbenzoic acid
CID 72707208
methyl 6-hydroxy-3,4-dimethyl-2-methylsulfanylbenzoate
CID 102436913
3-[4-(2,4-dihydroxy-6-methylbenzoyl)oxy-2-hydroxy-6-methylbenzoyl]oxy-6-hydroxy-2-methylbenzoic acid
CID 162888567
methyl 2,6-dihydroxy-4-(2-hydroxy-4,6-dimethoxy-3-methylbenzoyl)oxy-3-methylbenzoate
CID 100921037

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-4-methoxycarbonyl-5-methylphenyl) 2,4-dihydroxy-3,6-dimethylbenzoate?
The IUPAC name of (3-hydroxy-4-methoxycarbonyl-5-methylphenyl) 2,4-dihydroxy-3,6-dimethylbenzoate (CID 10593660) is (3-hydroxy-4-methoxycarbonyl-5-methylphenyl) 2,4-dihydroxy-3,6-dimethylbenzoate.
What is the SMILES notation for (3-hydroxy-4-methoxycarbonyl-5-methylphenyl) 2,4-dihydroxy-3,6-dimethylbenzoate?
The canonical SMILES for (3-hydroxy-4-methoxycarbonyl-5-methylphenyl) 2,4-dihydroxy-3,6-dimethylbenzoate is COC(=O)c1c(C)cc(OC(=O)c2c(C)cc(O)c(C)c2O)cc1O.
What is the InChIKey of (3-hydroxy-4-methoxycarbonyl-5-methylphenyl) 2,4-dihydroxy-3,6-dimethylbenzoate?
The InChIKey is XMJRFIFLGWMUTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O7/c1-8-5-11(7-13(20)14(8)17(22)24-4)25-18(23)15-9(2)6-12(19)10(3)16(15)21/h5-7,19-21H,1-4H3.
What are the key properties of (3-hydroxy-4-methoxycarbonyl-5-methylphenyl) 2,4-dihydroxy-3,6-dimethylbenzoate?
(3-hydroxy-4-methoxycarbonyl-5-methylphenyl) 2,4-dihydroxy-3,6-dimethylbenzoate has a molecular weight of 346.34 g/mol, XLogP of 2.73, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-4-methoxycarbonyl-5-methylphenyl) 2,4-dihydroxy-3,6-dimethylbenzoate is sourced from PubChem (CID 10593660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).