(2,10-dimethoxy-5,7-dioxobenzo[d][2]benzazepin-6-yl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate

C26H27NO8S — CID 118409340

IUPAC(2,10-dimethoxy-5,7-dioxobenzo[d][2]benzazepin-6-yl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
SMILESCOc1ccc2c(=O)n(OS(=O)(=O)CC34CCC(CC3=O)C4(C)C)c(=O)c3ccc(OC)cc3c2c1
InChIInChI=1S/C26H27NO8S/c1-25(2)15-9-10-26(25,22(28)11-15)14-36(31,32)35-27-23(29)18-7-5-16(33-3)12-20(18)21-13-17(34-4)6-8-19(21)24(27)30/h5-8,12-13,15H,9-11,14H2,1-4H3
InChIKeyJXVZMUZODDWHAL-UHFFFAOYSA-N
MW513.57 g/mol
LogP2.69
Rot. Bonds6

About (2,10-dimethoxy-5,7-dioxobenzo[d][2]benzazepin-6-yl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate

(2,10-dimethoxy-5,7-dioxobenzo[d][2]benzazepin-6-yl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate (PubChem CID 118409340) has the molecular formula C26H27NO8S and a molecular weight of 513.57 g/mol. Its IUPAC name is (2,10-dimethoxy-5,7-dioxobenzo[d][2]benzazepin-6-yl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate.

Molecular Properties

Compound Name(2,10-dimethoxy-5,7-dioxobenzo[d][2]benzazepin-6-yl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
PubChem CID118409340
Molecular FormulaC26H27NO8S
Molecular Weight513.57 g/mol
Exact Mass513.15
IUPAC Name(2,10-dimethoxy-5,7-dioxobenzo[d][2]benzazepin-6-yl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
SMILESCOc1ccc2c(=O)n(OS(=O)(=O)CC34CCC(CC3=O)C4(C)C)c(=O)c3ccc(OC)cc3c2c1
InChIInChI=1S/C26H27NO8S/c1-25(2)15-9-10-26(25,22(28)11-15)14-36(31,32)35-27-23(29)18-7-5-16(33-3)12-20(18)21-13-17(34-4)6-8-19(21)24(27)30/h5-8,12-13,15H,9-11,14H2,1-4H3
InChIKeyJXVZMUZODDWHAL-UHFFFAOYSA-N
XLogP2.69
TPSA117.97 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.57
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (2,10-dimethoxy-5,7-dioxobenzo[d][2]benzazepin-6-yl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,10-dimethoxy-5,7-dioxobenzo[d][2]benzazepin-6-yl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
The IUPAC name of (2,10-dimethoxy-5,7-dioxobenzo[d][2]benzazepin-6-yl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate (CID 118409340) is (2,10-dimethoxy-5,7-dioxobenzo[d][2]benzazepin-6-yl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate.
What is the SMILES notation for (2,10-dimethoxy-5,7-dioxobenzo[d][2]benzazepin-6-yl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
The canonical SMILES for (2,10-dimethoxy-5,7-dioxobenzo[d][2]benzazepin-6-yl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate is COc1ccc2c(=O)n(OS(=O)(=O)CC34CCC(CC3=O)C4(C)C)c(=O)c3ccc(OC)cc3c2c1.
What is the InChIKey of (2,10-dimethoxy-5,7-dioxobenzo[d][2]benzazepin-6-yl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
The InChIKey is JXVZMUZODDWHAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO8S/c1-25(2)15-9-10-26(25,22(28)11-15)14-36(31,32)35-27-23(29)18-7-5-16(33-3)12-20(18)21-13-17(34-4)6-8-19(21)24(27)30/h5-8,12-13,15H,9-11,14H2,1-4H3.
What are the key properties of (2,10-dimethoxy-5,7-dioxobenzo[d][2]benzazepin-6-yl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
(2,10-dimethoxy-5,7-dioxobenzo[d][2]benzazepin-6-yl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate has a molecular weight of 513.57 g/mol, XLogP of 2.69, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,10-dimethoxy-5,7-dioxobenzo[d][2]benzazepin-6-yl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate is sourced from PubChem (CID 118409340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).