3-O-[1-hydroxy-2-[4-(2-hydroxypropoxycarbonyl)benzoyl]oxyethyl] 1-O-methyl 5-hydroxybenzene-1,3-dicarboxylate

C22H22O11 — CID 118603279

IUPAC3-O-[1-hydroxy-2-[4-(2-hydroxypropoxycarbonyl)benzoyl]oxyethyl] 1-O-methyl 5-hydroxybenzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(O)cc(C(=O)OC(O)COC(=O)c2ccc(C(=O)OCC(C)O)cc2)c1
InChIInChI=1S/C22H22O11/c1-12(23)10-31-20(27)13-3-5-14(6-4-13)21(28)32-11-18(25)33-22(29)16-7-15(19(26)30-2)8-17(24)9-16/h3-9,12,18,23-25H,10-11H2,1-2H3
InChIKeyRQUSTIUJLIRCGS-UHFFFAOYSA-N
MW462.41 g/mol
LogP1.05
Rot. Bonds9

About 3-O-[1-hydroxy-2-[4-(2-hydroxypropoxycarbonyl)benzoyl]oxyethyl] 1-O-methyl 5-hydroxybenzene-1,3-dicarboxylate

3-O-[1-hydroxy-2-[4-(2-hydroxypropoxycarbonyl)benzoyl]oxyethyl] 1-O-methyl 5-hydroxybenzene-1,3-dicarboxylate (PubChem CID 118603279) has the molecular formula C22H22O11 and a molecular weight of 462.41 g/mol. Its IUPAC name is 3-O-[1-hydroxy-2-[4-(2-hydroxypropoxycarbonyl)benzoyl]oxyethyl] 1-O-methyl 5-hydroxybenzene-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-[1-hydroxy-2-[4-(2-hydroxypropoxycarbonyl)benzoyl]oxyethyl] 1-O-methyl 5-hydroxybenzene-1,3-dicarboxylate
PubChem CID118603279
Molecular FormulaC22H22O11
Molecular Weight462.41 g/mol
Exact Mass462.12
IUPAC Name3-O-[1-hydroxy-2-[4-(2-hydroxypropoxycarbonyl)benzoyl]oxyethyl] 1-O-methyl 5-hydroxybenzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(O)cc(C(=O)OC(O)COC(=O)c2ccc(C(=O)OCC(C)O)cc2)c1
InChIInChI=1S/C22H22O11/c1-12(23)10-31-20(27)13-3-5-14(6-4-13)21(28)32-11-18(25)33-22(29)16-7-15(19(26)30-2)8-17(24)9-16/h3-9,12,18,23-25H,10-11H2,1-2H3
InChIKeyRQUSTIUJLIRCGS-UHFFFAOYSA-N
XLogP1.05
TPSA165.89 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.41
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-O-[2-hydroxy-3-[4-(2-hydroxybutoxycarbonyl)benzoyl]oxypropyl] 1-O-methyl 5-hydroxybenzene-1,3-dicarboxylate
CID 162506450
bromoethane;dimethyl 5-hydroxybenzene-1,3-dicarboxylate
CID 175420883
1-O-methyl 3-O-(2-methylpropyl) benzene-1,3-dicarboxylate
CID 22571196
2-methylpropyl 4-hydroxybenzoate;propan-2-yl 4-hydroxybenzoate
CID 70155942
butane-1,3-diol;methyl 4-hydroxybenzoate
CID 160570967
1,3-bis[(3,5-dimethoxybenzoyl)oxy]propan-2-yl 3-hydroxy-5-methoxybenzoate
CID 71033951
methyl 3-carbonochloridoyl-5-hydroxybenzoate
CID 45081214
1-O-[2-hydroxy-3-[4-(2-hydroxy-3-methylbutoxy)carbonylbenzoyl]oxypropyl] 3-O-(3-methylpentan-3-yl) 5-hydroxybenzene-1,3-dicarboxylate
CID 166912645
copper;methyl 4-hydroxybenzoate;propyl 4-hydroxybenzoate
CID 159081136
methyl 3-hydroxy-5-(2-methylpropyl)benzoate
CID 58528877
3-O-(3-amino-2-hydroxypropyl) 1-O-methyl benzene-1,3-dicarboxylate
CID 174856896
2-(4-methoxybenzoyl)oxypropyl 4-methoxybenzoate
CID 90778073

Frequently Asked Questions

What is the IUPAC name of 3-O-[1-hydroxy-2-[4-(2-hydroxypropoxycarbonyl)benzoyl]oxyethyl] 1-O-methyl 5-hydroxybenzene-1,3-dicarboxylate?
The IUPAC name of 3-O-[1-hydroxy-2-[4-(2-hydroxypropoxycarbonyl)benzoyl]oxyethyl] 1-O-methyl 5-hydroxybenzene-1,3-dicarboxylate (CID 118603279) is 3-O-[1-hydroxy-2-[4-(2-hydroxypropoxycarbonyl)benzoyl]oxyethyl] 1-O-methyl 5-hydroxybenzene-1,3-dicarboxylate.
What is the SMILES notation for 3-O-[1-hydroxy-2-[4-(2-hydroxypropoxycarbonyl)benzoyl]oxyethyl] 1-O-methyl 5-hydroxybenzene-1,3-dicarboxylate?
The canonical SMILES for 3-O-[1-hydroxy-2-[4-(2-hydroxypropoxycarbonyl)benzoyl]oxyethyl] 1-O-methyl 5-hydroxybenzene-1,3-dicarboxylate is COC(=O)c1cc(O)cc(C(=O)OC(O)COC(=O)c2ccc(C(=O)OCC(C)O)cc2)c1.
What is the InChIKey of 3-O-[1-hydroxy-2-[4-(2-hydroxypropoxycarbonyl)benzoyl]oxyethyl] 1-O-methyl 5-hydroxybenzene-1,3-dicarboxylate?
The InChIKey is RQUSTIUJLIRCGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O11/c1-12(23)10-31-20(27)13-3-5-14(6-4-13)21(28)32-11-18(25)33-22(29)16-7-15(19(26)30-2)8-17(24)9-16/h3-9,12,18,23-25H,10-11H2,1-2H3.
What are the key properties of 3-O-[1-hydroxy-2-[4-(2-hydroxypropoxycarbonyl)benzoyl]oxyethyl] 1-O-methyl 5-hydroxybenzene-1,3-dicarboxylate?
3-O-[1-hydroxy-2-[4-(2-hydroxypropoxycarbonyl)benzoyl]oxyethyl] 1-O-methyl 5-hydroxybenzene-1,3-dicarboxylate has a molecular weight of 462.41 g/mol, XLogP of 1.05, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-[1-hydroxy-2-[4-(2-hydroxypropoxycarbonyl)benzoyl]oxyethyl] 1-O-methyl 5-hydroxybenzene-1,3-dicarboxylate is sourced from PubChem (CID 118603279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).