[6-(2-methoxyethoxy)-1,3-dioxobenzo[de]isoquinolin-2-yl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate

C25H27NO8S — CID 89182041

IUPAC[6-(2-methoxyethoxy)-1,3-dioxobenzo[de]isoquinolin-2-yl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
SMILESCOCCOc1ccc2c3c(cccc13)C(=O)N(OS(=O)(=O)CC13CCC(CC1=O)C3(C)C)C2=O
InChIInChI=1S/C25H27NO8S/c1-24(2)15-9-10-25(24,20(27)13-15)14-35(30,31)34-26-22(28)17-6-4-5-16-19(33-12-11-32-3)8-7-18(21(16)17)23(26)29/h4-8,15H,9-14H2,1-3H3
InChIKeyIAFGKDJQAUQIHF-UHFFFAOYSA-N
MW501.56 g/mol
LogP3.12
Rot. Bonds8

About [6-(2-methoxyethoxy)-1,3-dioxobenzo[de]isoquinolin-2-yl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate

[6-(2-methoxyethoxy)-1,3-dioxobenzo[de]isoquinolin-2-yl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate (PubChem CID 89182041) has the molecular formula C25H27NO8S and a molecular weight of 501.56 g/mol. Its IUPAC name is [6-(2-methoxyethoxy)-1,3-dioxobenzo[de]isoquinolin-2-yl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate.

Molecular Properties

Compound Name[6-(2-methoxyethoxy)-1,3-dioxobenzo[de]isoquinolin-2-yl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
PubChem CID89182041
Molecular FormulaC25H27NO8S
Molecular Weight501.56 g/mol
Exact Mass501.15
IUPAC Name[6-(2-methoxyethoxy)-1,3-dioxobenzo[de]isoquinolin-2-yl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
SMILESCOCCOc1ccc2c3c(cccc13)C(=O)N(OS(=O)(=O)CC13CCC(CC1=O)C3(C)C)C2=O
InChIInChI=1S/C25H27NO8S/c1-24(2)15-9-10-25(24,20(27)13-15)14-35(30,31)34-26-22(28)17-6-4-5-16-19(33-12-11-32-3)8-7-18(21(16)17)23(26)29/h4-8,15H,9-14H2,1-3H3
InChIKeyIAFGKDJQAUQIHF-UHFFFAOYSA-N
XLogP3.12
TPSA116.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.56
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-(2-methoxyethoxy)-1,3-dioxobenzo[de]isoquinolin-2-yl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
The IUPAC name of [6-(2-methoxyethoxy)-1,3-dioxobenzo[de]isoquinolin-2-yl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate (CID 89182041) is [6-(2-methoxyethoxy)-1,3-dioxobenzo[de]isoquinolin-2-yl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate.
What is the SMILES notation for [6-(2-methoxyethoxy)-1,3-dioxobenzo[de]isoquinolin-2-yl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
The canonical SMILES for [6-(2-methoxyethoxy)-1,3-dioxobenzo[de]isoquinolin-2-yl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate is COCCOc1ccc2c3c(cccc13)C(=O)N(OS(=O)(=O)CC13CCC(CC1=O)C3(C)C)C2=O.
What is the InChIKey of [6-(2-methoxyethoxy)-1,3-dioxobenzo[de]isoquinolin-2-yl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
The InChIKey is IAFGKDJQAUQIHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO8S/c1-24(2)15-9-10-25(24,20(27)13-15)14-35(30,31)34-26-22(28)17-6-4-5-16-19(33-12-11-32-3)8-7-18(21(16)17)23(26)29/h4-8,15H,9-14H2,1-3H3.
What are the key properties of [6-(2-methoxyethoxy)-1,3-dioxobenzo[de]isoquinolin-2-yl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
[6-(2-methoxyethoxy)-1,3-dioxobenzo[de]isoquinolin-2-yl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate has a molecular weight of 501.56 g/mol, XLogP of 3.12, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2-methoxyethoxy)-1,3-dioxobenzo[de]isoquinolin-2-yl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate is sourced from PubChem (CID 89182041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).