[7-hydroxy-6-(3-methylbut-2-enyl)-3-oxo-1,2-dihydroisoindol-5-yl] 2,4-dihydroxy-6-methylbenzoate

C21H21NO6 — CID 24760620

IUPAC[7-hydroxy-6-(3-methylbut-2-enyl)-3-oxo-1,2-dihydroisoindol-5-yl] 2,4-dihydroxy-6-methylbenzoate
SMILESCC(C)=CCc1c(OC(=O)c2c(C)cc(O)cc2O)cc2c(c1O)CNC2=O
InChIInChI=1S/C21H21NO6/c1-10(2)4-5-13-17(8-14-15(19(13)25)9-22-20(14)26)28-21(27)18-11(3)6-12(23)7-16(18)24/h4,6-8,23-25H,5,9H2,1-3H3,(H,22,26)
InChIKeyQMRGXHZXANRETB-UHFFFAOYSA-N
MW383.40 g/mol
LogP3.08
Rot. Bonds4

About [7-hydroxy-6-(3-methylbut-2-enyl)-3-oxo-1,2-dihydroisoindol-5-yl] 2,4-dihydroxy-6-methylbenzoate

[7-hydroxy-6-(3-methylbut-2-enyl)-3-oxo-1,2-dihydroisoindol-5-yl] 2,4-dihydroxy-6-methylbenzoate (PubChem CID 24760620) has the molecular formula C21H21NO6 and a molecular weight of 383.40 g/mol. Its IUPAC name is [7-hydroxy-6-(3-methylbut-2-enyl)-3-oxo-1,2-dihydroisoindol-5-yl] 2,4-dihydroxy-6-methylbenzoate.

Molecular Properties

Compound Name[7-hydroxy-6-(3-methylbut-2-enyl)-3-oxo-1,2-dihydroisoindol-5-yl] 2,4-dihydroxy-6-methylbenzoate
PubChem CID24760620
Molecular FormulaC21H21NO6
Molecular Weight383.40 g/mol
Exact Mass383.14
IUPAC Name[7-hydroxy-6-(3-methylbut-2-enyl)-3-oxo-1,2-dihydroisoindol-5-yl] 2,4-dihydroxy-6-methylbenzoate
SMILESCC(C)=CCc1c(OC(=O)c2c(C)cc(O)cc2O)cc2c(c1O)CNC2=O
InChIInChI=1S/C21H21NO6/c1-10(2)4-5-13-17(8-14-15(19(13)25)9-22-20(14)26)28-21(27)18-11(3)6-12(23)7-16(18)24/h4,6-8,23-25H,5,9H2,1-3H3,(H,22,26)
InChIKeyQMRGXHZXANRETB-UHFFFAOYSA-N
XLogP3.08
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 53.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [7-hydroxy-6-(3-methylbut-2-enyl)-3-oxo-1,2-dihydroisoindol-5-yl] 2,4-dihydroxy-6-methylbenzoate?
The IUPAC name of [7-hydroxy-6-(3-methylbut-2-enyl)-3-oxo-1,2-dihydroisoindol-5-yl] 2,4-dihydroxy-6-methylbenzoate (CID 24760620) is [7-hydroxy-6-(3-methylbut-2-enyl)-3-oxo-1,2-dihydroisoindol-5-yl] 2,4-dihydroxy-6-methylbenzoate.
What is the SMILES notation for [7-hydroxy-6-(3-methylbut-2-enyl)-3-oxo-1,2-dihydroisoindol-5-yl] 2,4-dihydroxy-6-methylbenzoate?
The canonical SMILES for [7-hydroxy-6-(3-methylbut-2-enyl)-3-oxo-1,2-dihydroisoindol-5-yl] 2,4-dihydroxy-6-methylbenzoate is CC(C)=CCc1c(OC(=O)c2c(C)cc(O)cc2O)cc2c(c1O)CNC2=O.
What is the InChIKey of [7-hydroxy-6-(3-methylbut-2-enyl)-3-oxo-1,2-dihydroisoindol-5-yl] 2,4-dihydroxy-6-methylbenzoate?
The InChIKey is QMRGXHZXANRETB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO6/c1-10(2)4-5-13-17(8-14-15(19(13)25)9-22-20(14)26)28-21(27)18-11(3)6-12(23)7-16(18)24/h4,6-8,23-25H,5,9H2,1-3H3,(H,22,26).
What are the key properties of [7-hydroxy-6-(3-methylbut-2-enyl)-3-oxo-1,2-dihydroisoindol-5-yl] 2,4-dihydroxy-6-methylbenzoate?
[7-hydroxy-6-(3-methylbut-2-enyl)-3-oxo-1,2-dihydroisoindol-5-yl] 2,4-dihydroxy-6-methylbenzoate has a molecular weight of 383.40 g/mol, XLogP of 3.08, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-hydroxy-6-(3-methylbut-2-enyl)-3-oxo-1,2-dihydroisoindol-5-yl] 2,4-dihydroxy-6-methylbenzoate is sourced from PubChem (CID 24760620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).