(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-(3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-yl)methanesulfonic acid

C21H25NO6S — CID 87631417

IUPAC(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-(3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-yl)methanesulfonic acid
SMILESCC1(C)C2CCC1(C(N1CCC3(C1)OC(=O)c1ccccc13)S(=O)(=O)O)C(=O)C2
InChIInChI=1S/C21H25NO6S/c1-19(2)13-7-8-21(19,16(23)11-13)18(29(25,26)27)22-10-9-20(12-22)15-6-4-3-5-14(15)17(24)28-20/h3-6,13,18H,7-12H2,1-2H3,(H,25,26,27)
InChIKeyLOUUGSRSAGXGTH-UHFFFAOYSA-N
MW419.50 g/mol
LogP2.37
Rot. Bonds3

About (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-(3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-yl)methanesulfonic acid

(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-(3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-yl)methanesulfonic acid (PubChem CID 87631417) has the molecular formula C21H25NO6S and a molecular weight of 419.50 g/mol. Its IUPAC name is (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-(3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-yl)methanesulfonic acid.

Molecular Properties

Compound Name(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-(3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-yl)methanesulfonic acid
PubChem CID87631417
Molecular FormulaC21H25NO6S
Molecular Weight419.50 g/mol
Exact Mass419.14
IUPAC Name(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-(3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-yl)methanesulfonic acid
SMILESCC1(C)C2CCC1(C(N1CCC3(C1)OC(=O)c1ccccc13)S(=O)(=O)O)C(=O)C2
InChIInChI=1S/C21H25NO6S/c1-19(2)13-7-8-21(19,16(23)11-13)18(29(25,26)27)22-10-9-20(12-22)15-6-4-3-5-14(15)17(24)28-20/h3-6,13,18H,7-12H2,1-2H3,(H,25,26,27)
InChIKeyLOUUGSRSAGXGTH-UHFFFAOYSA-N
XLogP2.37
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-(3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-yl)methanesulfonic acid?
The IUPAC name of (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-(3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-yl)methanesulfonic acid (CID 87631417) is (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-(3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-yl)methanesulfonic acid.
What is the SMILES notation for (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-(3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-yl)methanesulfonic acid?
The canonical SMILES for (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-(3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-yl)methanesulfonic acid is CC1(C)C2CCC1(C(N1CCC3(C1)OC(=O)c1ccccc13)S(=O)(=O)O)C(=O)C2.
What is the InChIKey of (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-(3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-yl)methanesulfonic acid?
The InChIKey is LOUUGSRSAGXGTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO6S/c1-19(2)13-7-8-21(19,16(23)11-13)18(29(25,26)27)22-10-9-20(12-22)15-6-4-3-5-14(15)17(24)28-20/h3-6,13,18H,7-12H2,1-2H3,(H,25,26,27).
What are the key properties of (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-(3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-yl)methanesulfonic acid?
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-(3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-yl)methanesulfonic acid has a molecular weight of 419.50 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-(3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-yl)methanesulfonic acid is sourced from PubChem (CID 87631417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).