[5-[2-(cyclohexylmethoxy)ethoxy]-1,3-dioxobenzo[de]isoquinolin-2-yl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate

C31H37NO8S — CID 89182039

IUPAC[5-[2-(cyclohexylmethoxy)ethoxy]-1,3-dioxobenzo[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(OCCOCC5CCCCC5)cc(c34)C1=O)C(=O)C2
InChIInChI=1S/C31H37NO8S/c1-30(2)22-11-12-31(30,26(33)16-22)19-41(36,37)40-32-28(34)24-10-6-9-21-15-23(17-25(27(21)24)29(32)35)39-14-13-38-18-20-7-4-3-5-8-20/h6,9-10,15,17,20,22H,3-5,7-8,11-14,16,18-19H2,1-2H3
InChIKeyAJFSCWSDSZMTFM-UHFFFAOYSA-N
MW583.70 g/mol
LogP5.07
Rot. Bonds10

About [5-[2-(cyclohexylmethoxy)ethoxy]-1,3-dioxobenzo[de]isoquinolin-2-yl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate

[5-[2-(cyclohexylmethoxy)ethoxy]-1,3-dioxobenzo[de]isoquinolin-2-yl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate (PubChem CID 89182039) has the molecular formula C31H37NO8S and a molecular weight of 583.70 g/mol. Its IUPAC name is [5-[2-(cyclohexylmethoxy)ethoxy]-1,3-dioxobenzo[de]isoquinolin-2-yl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate.

Molecular Properties

Compound Name[5-[2-(cyclohexylmethoxy)ethoxy]-1,3-dioxobenzo[de]isoquinolin-2-yl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
PubChem CID89182039
Molecular FormulaC31H37NO8S
Molecular Weight583.70 g/mol
Exact Mass583.22
IUPAC Name[5-[2-(cyclohexylmethoxy)ethoxy]-1,3-dioxobenzo[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(OCCOCC5CCCCC5)cc(c34)C1=O)C(=O)C2
InChIInChI=1S/C31H37NO8S/c1-30(2)22-11-12-31(30,26(33)16-22)19-41(36,37)40-32-28(34)24-10-6-9-21-15-23(17-25(27(21)24)29(32)35)39-14-13-38-18-20-7-4-3-5-8-20/h6,9-10,15,17,20,22H,3-5,7-8,11-14,16,18-19H2,1-2H3
InChIKeyAJFSCWSDSZMTFM-UHFFFAOYSA-N
XLogP5.07
TPSA116.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.70
LogP ≤ 55.07
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 [5-[2-(cyclohexylmethoxy)ethoxy]-1,3-dioxobenzo[de]isoquinolin-2-yl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
The IUPAC name of [5-[2-(cyclohexylmethoxy)ethoxy]-1,3-dioxobenzo[de]isoquinolin-2-yl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate (CID 89182039) is [5-[2-(cyclohexylmethoxy)ethoxy]-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 [5-[2-(cyclohexylmethoxy)ethoxy]-1,3-dioxobenzo[de]isoquinolin-2-yl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
The canonical SMILES for [5-[2-(cyclohexylmethoxy)ethoxy]-1,3-dioxobenzo[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(OCCOCC5CCCCC5)cc(c34)C1=O)C(=O)C2.
What is the InChIKey of [5-[2-(cyclohexylmethoxy)ethoxy]-1,3-dioxobenzo[de]isoquinolin-2-yl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
The InChIKey is AJFSCWSDSZMTFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37NO8S/c1-30(2)22-11-12-31(30,26(33)16-22)19-41(36,37)40-32-28(34)24-10-6-9-21-15-23(17-25(27(21)24)29(32)35)39-14-13-38-18-20-7-4-3-5-8-20/h6,9-10,15,17,20,22H,3-5,7-8,11-14,16,18-19H2,1-2H3.
What are the key properties of [5-[2-(cyclohexylmethoxy)ethoxy]-1,3-dioxobenzo[de]isoquinolin-2-yl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
[5-[2-(cyclohexylmethoxy)ethoxy]-1,3-dioxobenzo[de]isoquinolin-2-yl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate has a molecular weight of 583.70 g/mol, XLogP of 5.07, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-(cyclohexylmethoxy)ethoxy]-1,3-dioxobenzo[de]isoquinolin-2-yl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate is sourced from PubChem (CID 89182039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).