methyl 3-[1-(2,6-dihydroxy-3-methoxycarbonylphenyl)-3-methylbut-2-enyl]-2,4-dihydroxybenzoate

C21H22O8 — CID 11774004

IUPACmethyl 3-[1-(2,6-dihydroxy-3-methoxycarbonylphenyl)-3-methylbut-2-enyl]-2,4-dihydroxybenzoate
SMILESCOC(=O)c1ccc(O)c(C(C=C(C)C)c2c(O)ccc(C(=O)OC)c2O)c1O
InChIInChI=1S/C21H22O8/c1-10(2)9-13(16-14(22)7-5-11(18(16)24)20(26)28-3)17-15(23)8-6-12(19(17)25)21(27)29-4/h5-9,13,22-25H,1-4H3
InChIKeyWIRMYFQWOFCOPL-UHFFFAOYSA-N
MW402.40 g/mol
LogP3.18
Rot. Bonds5

About methyl 3-[1-(2,6-dihydroxy-3-methoxycarbonylphenyl)-3-methylbut-2-enyl]-2,4-dihydroxybenzoate

methyl 3-[1-(2,6-dihydroxy-3-methoxycarbonylphenyl)-3-methylbut-2-enyl]-2,4-dihydroxybenzoate (PubChem CID 11774004) has the molecular formula C21H22O8 and a molecular weight of 402.40 g/mol. Its IUPAC name is methyl 3-[1-(2,6-dihydroxy-3-methoxycarbonylphenyl)-3-methylbut-2-enyl]-2,4-dihydroxybenzoate.

Molecular Properties

Compound Namemethyl 3-[1-(2,6-dihydroxy-3-methoxycarbonylphenyl)-3-methylbut-2-enyl]-2,4-dihydroxybenzoate
PubChem CID11774004
Molecular FormulaC21H22O8
Molecular Weight402.40 g/mol
Exact Mass402.13
IUPAC Namemethyl 3-[1-(2,6-dihydroxy-3-methoxycarbonylphenyl)-3-methylbut-2-enyl]-2,4-dihydroxybenzoate
SMILESCOC(=O)c1ccc(O)c(C(C=C(C)C)c2c(O)ccc(C(=O)OC)c2O)c1O
InChIInChI=1S/C21H22O8/c1-10(2)9-13(16-14(22)7-5-11(18(16)24)20(26)28-3)17-15(23)8-6-12(19(17)25)21(27)29-4/h5-9,13,22-25H,1-4H3
InChIKeyWIRMYFQWOFCOPL-UHFFFAOYSA-N
XLogP3.18
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 53.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2,3-dihydroxybenzene-1,4-dicarboxylate;ethane
CID 143693059
methyl 4-acetamido-3-but-3-en-2-yl-2-hydroxybenzoate
CID 10825430
methyl 4-hydroxynaphthalene-1-carboxylate
CID 22171384
methyl 2,3-dihydroxy-4-methoxybenzoate
CID 11694090
dimethyl 4-[2-(3,4-dihydroxyphenyl)ethenyl]benzene-1,2-dicarboxylate
CID 68979192
methyl 3-bromo-4-chloro-2-hydroxybenzoate
CID 171027268
lithium;hydride;methyl 2-hydroxybenzoate
CID 173284844
sodium;hydride;methyl 2-hydroxybenzoate
CID 173007756
tetramethyl naphthalene-1,4,5,8-tetracarboxylate
CID 520552
methyl 2-hydroxy-3-[(Z)-pent-2-en-2-yl]benzoate
CID 143966342
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 3-hydroxy-2-propan-2-yloxybenzoate
CID 69409235

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-(2,6-dihydroxy-3-methoxycarbonylphenyl)-3-methylbut-2-enyl]-2,4-dihydroxybenzoate?
The IUPAC name of methyl 3-[1-(2,6-dihydroxy-3-methoxycarbonylphenyl)-3-methylbut-2-enyl]-2,4-dihydroxybenzoate (CID 11774004) is methyl 3-[1-(2,6-dihydroxy-3-methoxycarbonylphenyl)-3-methylbut-2-enyl]-2,4-dihydroxybenzoate.
What is the SMILES notation for methyl 3-[1-(2,6-dihydroxy-3-methoxycarbonylphenyl)-3-methylbut-2-enyl]-2,4-dihydroxybenzoate?
The canonical SMILES for methyl 3-[1-(2,6-dihydroxy-3-methoxycarbonylphenyl)-3-methylbut-2-enyl]-2,4-dihydroxybenzoate is COC(=O)c1ccc(O)c(C(C=C(C)C)c2c(O)ccc(C(=O)OC)c2O)c1O.
What is the InChIKey of methyl 3-[1-(2,6-dihydroxy-3-methoxycarbonylphenyl)-3-methylbut-2-enyl]-2,4-dihydroxybenzoate?
The InChIKey is WIRMYFQWOFCOPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O8/c1-10(2)9-13(16-14(22)7-5-11(18(16)24)20(26)28-3)17-15(23)8-6-12(19(17)25)21(27)29-4/h5-9,13,22-25H,1-4H3.
What are the key properties of methyl 3-[1-(2,6-dihydroxy-3-methoxycarbonylphenyl)-3-methylbut-2-enyl]-2,4-dihydroxybenzoate?
methyl 3-[1-(2,6-dihydroxy-3-methoxycarbonylphenyl)-3-methylbut-2-enyl]-2,4-dihydroxybenzoate has a molecular weight of 402.40 g/mol, XLogP of 3.18, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-(2,6-dihydroxy-3-methoxycarbonylphenyl)-3-methylbut-2-enyl]-2,4-dihydroxybenzoate is sourced from PubChem (CID 11774004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).