2-[2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyethyl acetate

C26H27NO9S — CID 89182038

IUPAC2-[2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyethyl acetate
SMILESCC(=O)OCCOc1cc2c3c(cccc3c1)C(=O)N(OS(=O)(=O)CC13CCC(CC1=O)C3(C)C)C2=O
InChIInChI=1S/C26H27NO9S/c1-15(28)34-9-10-35-18-11-16-5-4-6-19-22(16)20(13-18)24(31)27(23(19)30)36-37(32,33)14-26-8-7-17(12-21(26)29)25(26,2)3/h4-6,11,13,17H,7-10,12,14H2,1-3H3
InChIKeyFLTTURBLDPXSBL-UHFFFAOYSA-N
MW529.57 g/mol
LogP3.03
Rot. Bonds8

About 2-[2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyethyl acetate

2-[2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyethyl acetate (PubChem CID 89182038) has the molecular formula C26H27NO9S and a molecular weight of 529.57 g/mol. Its IUPAC name is 2-[2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyethyl acetate.

Molecular Properties

Compound Name2-[2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyethyl acetate
PubChem CID89182038
Molecular FormulaC26H27NO9S
Molecular Weight529.57 g/mol
Exact Mass529.14
IUPAC Name2-[2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyethyl acetate
SMILESCC(=O)OCCOc1cc2c3c(cccc3c1)C(=O)N(OS(=O)(=O)CC13CCC(CC1=O)C3(C)C)C2=O
InChIInChI=1S/C26H27NO9S/c1-15(28)34-9-10-35-18-11-16-5-4-6-19-22(16)20(13-18)24(31)27(23(19)30)36-37(32,33)14-26-8-7-17(12-21(26)29)25(26,2)3/h4-6,11,13,17H,7-10,12,14H2,1-3H3
InChIKeyFLTTURBLDPXSBL-UHFFFAOYSA-N
XLogP3.03
TPSA133.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.57
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 2-[2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyethyl acetate?
The IUPAC name of 2-[2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyethyl acetate (CID 89182038) is 2-[2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyethyl acetate.
What is the SMILES notation for 2-[2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyethyl acetate?
The canonical SMILES for 2-[2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyethyl acetate is CC(=O)OCCOc1cc2c3c(cccc3c1)C(=O)N(OS(=O)(=O)CC13CCC(CC1=O)C3(C)C)C2=O.
What is the InChIKey of 2-[2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyethyl acetate?
The InChIKey is FLTTURBLDPXSBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO9S/c1-15(28)34-9-10-35-18-11-16-5-4-6-19-22(16)20(13-18)24(31)27(23(19)30)36-37(32,33)14-26-8-7-17(12-21(26)29)25(26,2)3/h4-6,11,13,17H,7-10,12,14H2,1-3H3.
What are the key properties of 2-[2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyethyl acetate?
2-[2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyethyl acetate has a molecular weight of 529.57 g/mol, XLogP of 3.03, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyethyl acetate is sourced from PubChem (CID 89182038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).