[1,3-dioxo-6-(oxolan-2-ylmethoxy)benzo[de]isoquinolin-2-yl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate

C27H29NO8S — CID 89182028

IUPAC[1,3-dioxo-6-(oxolan-2-ylmethoxy)benzo[de]isoquinolin-2-yl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
SMILESCC1(C)C2CCC1(CS(=O)(=O)ON1C(=O)c3cccc4c(OCC5CCCO5)ccc(c34)C1=O)C(=O)C2
InChIInChI=1S/C27H29NO8S/c1-26(2)16-10-11-27(26,22(29)13-16)15-37(32,33)36-28-24(30)19-7-3-6-18-21(35-14-17-5-4-12-34-17)9-8-20(23(18)19)25(28)31/h3,6-9,16-17H,4-5,10-15H2,1-2H3
InChIKeyCZDZFWGTPDKAJJ-UHFFFAOYSA-N
MW527.60 g/mol
LogP3.65
Rot. Bonds7

About [1,3-dioxo-6-(oxolan-2-ylmethoxy)benzo[de]isoquinolin-2-yl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate

[1,3-dioxo-6-(oxolan-2-ylmethoxy)benzo[de]isoquinolin-2-yl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate (PubChem CID 89182028) has the molecular formula C27H29NO8S and a molecular weight of 527.60 g/mol. Its IUPAC name is [1,3-dioxo-6-(oxolan-2-ylmethoxy)benzo[de]isoquinolin-2-yl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate.

Molecular Properties

Compound Name[1,3-dioxo-6-(oxolan-2-ylmethoxy)benzo[de]isoquinolin-2-yl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
PubChem CID89182028
Molecular FormulaC27H29NO8S
Molecular Weight527.60 g/mol
Exact Mass527.16
IUPAC Name[1,3-dioxo-6-(oxolan-2-ylmethoxy)benzo[de]isoquinolin-2-yl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
SMILESCC1(C)C2CCC1(CS(=O)(=O)ON1C(=O)c3cccc4c(OCC5CCCO5)ccc(c34)C1=O)C(=O)C2
InChIInChI=1S/C27H29NO8S/c1-26(2)16-10-11-27(26,22(29)13-16)15-37(32,33)36-28-24(30)19-7-3-6-18-21(35-14-17-5-4-12-34-17)9-8-20(23(18)19)25(28)31/h3,6-9,16-17H,4-5,10-15H2,1-2H3
InChIKeyCZDZFWGTPDKAJJ-UHFFFAOYSA-N
XLogP3.65
TPSA116.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.60
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1,3-dioxo-6-(oxolan-2-ylmethoxy)benzo[de]isoquinolin-2-yl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
The IUPAC name of [1,3-dioxo-6-(oxolan-2-ylmethoxy)benzo[de]isoquinolin-2-yl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate (CID 89182028) is [1,3-dioxo-6-(oxolan-2-ylmethoxy)benzo[de]isoquinolin-2-yl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate.
What is the SMILES notation for [1,3-dioxo-6-(oxolan-2-ylmethoxy)benzo[de]isoquinolin-2-yl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
The canonical SMILES for [1,3-dioxo-6-(oxolan-2-ylmethoxy)benzo[de]isoquinolin-2-yl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate is CC1(C)C2CCC1(CS(=O)(=O)ON1C(=O)c3cccc4c(OCC5CCCO5)ccc(c34)C1=O)C(=O)C2.
What is the InChIKey of [1,3-dioxo-6-(oxolan-2-ylmethoxy)benzo[de]isoquinolin-2-yl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
The InChIKey is CZDZFWGTPDKAJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO8S/c1-26(2)16-10-11-27(26,22(29)13-16)15-37(32,33)36-28-24(30)19-7-3-6-18-21(35-14-17-5-4-12-34-17)9-8-20(23(18)19)25(28)31/h3,6-9,16-17H,4-5,10-15H2,1-2H3.
What are the key properties of [1,3-dioxo-6-(oxolan-2-ylmethoxy)benzo[de]isoquinolin-2-yl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
[1,3-dioxo-6-(oxolan-2-ylmethoxy)benzo[de]isoquinolin-2-yl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate has a molecular weight of 527.60 g/mol, XLogP of 3.65, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3-dioxo-6-(oxolan-2-ylmethoxy)benzo[de]isoquinolin-2-yl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate is sourced from PubChem (CID 89182028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).