[1,3-dioxo-5-(oxolan-2-ylmethoxy)benzo[de]isoquinolin-2-yl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate

C27H29NO8S — CID 89182027

IUPAC[1,3-dioxo-5-(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)c3cccc4cc(OCC5CCCO5)cc(c34)C1=O)C(=O)C2
InChIInChI=1S/C27H29NO8S/c1-26(2)17-8-9-27(26,22(29)12-17)15-37(32,33)36-28-24(30)20-7-3-5-16-11-19(13-21(23(16)20)25(28)31)35-14-18-6-4-10-34-18/h3,5,7,11,13,17-18H,4,6,8-10,12,14-15H2,1-2H3
InChIKeyYEGXVTXCKSGRNB-UHFFFAOYSA-N
MW527.60 g/mol
LogP3.65
Rot. Bonds7

About [1,3-dioxo-5-(oxolan-2-ylmethoxy)benzo[de]isoquinolin-2-yl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate

[1,3-dioxo-5-(oxolan-2-ylmethoxy)benzo[de]isoquinolin-2-yl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate (PubChem CID 89182027) has the molecular formula C27H29NO8S and a molecular weight of 527.60 g/mol. Its IUPAC name is [1,3-dioxo-5-(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-5-(oxolan-2-ylmethoxy)benzo[de]isoquinolin-2-yl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
PubChem CID89182027
Molecular FormulaC27H29NO8S
Molecular Weight527.60 g/mol
Exact Mass527.16
IUPAC Name[1,3-dioxo-5-(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)c3cccc4cc(OCC5CCCO5)cc(c34)C1=O)C(=O)C2
InChIInChI=1S/C27H29NO8S/c1-26(2)17-8-9-27(26,22(29)12-17)15-37(32,33)36-28-24(30)20-7-3-5-16-11-19(13-21(23(16)20)25(28)31)35-14-18-6-4-10-34-18/h3,5,7,11,13,17-18H,4,6,8-10,12,14-15H2,1-2H3
InChIKeyYEGXVTXCKSGRNB-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-5-(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-5-(oxolan-2-ylmethoxy)benzo[de]isoquinolin-2-yl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate (CID 89182027) is [1,3-dioxo-5-(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-5-(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-5-(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)c3cccc4cc(OCC5CCCO5)cc(c34)C1=O)C(=O)C2.
What is the InChIKey of [1,3-dioxo-5-(oxolan-2-ylmethoxy)benzo[de]isoquinolin-2-yl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
The InChIKey is YEGXVTXCKSGRNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO8S/c1-26(2)17-8-9-27(26,22(29)12-17)15-37(32,33)36-28-24(30)20-7-3-5-16-11-19(13-21(23(16)20)25(28)31)35-14-18-6-4-10-34-18/h3,5,7,11,13,17-18H,4,6,8-10,12,14-15H2,1-2H3.
What are the key properties of [1,3-dioxo-5-(oxolan-2-ylmethoxy)benzo[de]isoquinolin-2-yl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
[1,3-dioxo-5-(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-5-(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 89182027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).