(6R,7S)-2-(cyclohexanecarbonyl)-7-methoxy-3-methyl-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one

C15H21NO5S — CID 139710014

IUPAC(6R,7S)-2-(cyclohexanecarbonyl)-7-methoxy-3-methyl-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
SMILESCO[C@H]1C(=O)N2C(C(=O)C3CCCCC3)=C(C)CS(=O)(=O)[C@H]12
InChIInChI=1S/C15H21NO5S/c1-9-8-22(19,20)15-13(21-2)14(18)16(15)11(9)12(17)10-6-4-3-5-7-10/h10,13,15H,3-8H2,1-2H3/t13-,15+/m0/s1
InChIKeyNJOUCSCEAYQGJI-DZGCQCFKSA-N
MW327.40 g/mol
LogP1.02
Rot. Bonds3

About (6R,7S)-2-(cyclohexanecarbonyl)-7-methoxy-3-methyl-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one

(6R,7S)-2-(cyclohexanecarbonyl)-7-methoxy-3-methyl-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one (PubChem CID 139710014) has the molecular formula C15H21NO5S and a molecular weight of 327.40 g/mol. Its IUPAC name is (6R,7S)-2-(cyclohexanecarbonyl)-7-methoxy-3-methyl-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one.

Molecular Properties

Compound Name(6R,7S)-2-(cyclohexanecarbonyl)-7-methoxy-3-methyl-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
PubChem CID139710014
Molecular FormulaC15H21NO5S
Molecular Weight327.40 g/mol
Exact Mass327.11
IUPAC Name(6R,7S)-2-(cyclohexanecarbonyl)-7-methoxy-3-methyl-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
SMILESCO[C@H]1C(=O)N2C(C(=O)C3CCCCC3)=C(C)CS(=O)(=O)[C@H]12
InChIInChI=1S/C15H21NO5S/c1-9-8-22(19,20)15-13(21-2)14(18)16(15)11(9)12(17)10-6-4-3-5-7-10/h10,13,15H,3-8H2,1-2H3/t13-,15+/m0/s1
InChIKeyNJOUCSCEAYQGJI-DZGCQCFKSA-N
XLogP1.02
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (6R,7S)-2-(cyclohexanecarbonyl)-7-methoxy-3-methyl-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R,7S)-2-(cyclohexanecarbonyl)-7-methoxy-3-methyl-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one?
The IUPAC name of (6R,7S)-2-(cyclohexanecarbonyl)-7-methoxy-3-methyl-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one (CID 139710014) is (6R,7S)-2-(cyclohexanecarbonyl)-7-methoxy-3-methyl-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one.
What is the SMILES notation for (6R,7S)-2-(cyclohexanecarbonyl)-7-methoxy-3-methyl-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one?
The canonical SMILES for (6R,7S)-2-(cyclohexanecarbonyl)-7-methoxy-3-methyl-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one is CO[C@H]1C(=O)N2C(C(=O)C3CCCCC3)=C(C)CS(=O)(=O)[C@H]12.
What is the InChIKey of (6R,7S)-2-(cyclohexanecarbonyl)-7-methoxy-3-methyl-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one?
The InChIKey is NJOUCSCEAYQGJI-DZGCQCFKSA-N. The full InChI is InChI=1S/C15H21NO5S/c1-9-8-22(19,20)15-13(21-2)14(18)16(15)11(9)12(17)10-6-4-3-5-7-10/h10,13,15H,3-8H2,1-2H3/t13-,15+/m0/s1.
What are the key properties of (6R,7S)-2-(cyclohexanecarbonyl)-7-methoxy-3-methyl-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one?
(6R,7S)-2-(cyclohexanecarbonyl)-7-methoxy-3-methyl-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one has a molecular weight of 327.40 g/mol, XLogP of 1.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7S)-2-(cyclohexanecarbonyl)-7-methoxy-3-methyl-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one is sourced from PubChem (CID 139710014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).