(3E,5R,6R)-3-[(3,4-dimethoxyphenyl)sulfonylmethylidene]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C18H21NO8S — CID 67768469

IUPAC(3E,5R,6R)-3-[(3,4-dimethoxyphenyl)sulfonylmethylidene]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCOc1ccc(S(=O)(=O)/C=C2\C[C@@H]3[C@H]([C@@H](C)O)C(=O)N3C2C(=O)O)cc1OC
InChIInChI=1S/C18H21NO8S/c1-9(20)15-12-6-10(16(18(22)23)19(12)17(15)21)8-28(24,25)11-4-5-13(26-2)14(7-11)27-3/h4-5,7-9,12,15-16,20H,6H2,1-3H3,(H,22,23)/b10-8+/t9-,12-,15+,16?/m1/s1
InChIKeyDMGUHPKDOTUZLJ-ATIAWZIUSA-N
MW411.43 g/mol
LogP0.43
Rot. Bonds6

About (3E,5R,6R)-3-[(3,4-dimethoxyphenyl)sulfonylmethylidene]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(3E,5R,6R)-3-[(3,4-dimethoxyphenyl)sulfonylmethylidene]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 67768469) has the molecular formula C18H21NO8S and a molecular weight of 411.43 g/mol. Its IUPAC name is (3E,5R,6R)-3-[(3,4-dimethoxyphenyl)sulfonylmethylidene]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(3E,5R,6R)-3-[(3,4-dimethoxyphenyl)sulfonylmethylidene]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID67768469
Molecular FormulaC18H21NO8S
Molecular Weight411.43 g/mol
Exact Mass411.10
IUPAC Name(3E,5R,6R)-3-[(3,4-dimethoxyphenyl)sulfonylmethylidene]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCOc1ccc(S(=O)(=O)/C=C2\C[C@@H]3[C@H]([C@@H](C)O)C(=O)N3C2C(=O)O)cc1OC
InChIInChI=1S/C18H21NO8S/c1-9(20)15-12-6-10(16(18(22)23)19(12)17(15)21)8-28(24,25)11-4-5-13(26-2)14(7-11)27-3/h4-5,7-9,12,15-16,20H,6H2,1-3H3,(H,22,23)/b10-8+/t9-,12-,15+,16?/m1/s1
InChIKeyDMGUHPKDOTUZLJ-ATIAWZIUSA-N
XLogP0.43
TPSA130.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3E,5R,6R)-3-[(3,4-dimethoxyphenyl)sulfonylmethylidene]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3E,5R,6R)-3-[(3,4-dimethoxyphenyl)sulfonylmethylidene]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (3E,5R,6R)-3-[(3,4-dimethoxyphenyl)sulfonylmethylidene]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 67768469) is (3E,5R,6R)-3-[(3,4-dimethoxyphenyl)sulfonylmethylidene]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (3E,5R,6R)-3-[(3,4-dimethoxyphenyl)sulfonylmethylidene]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (3E,5R,6R)-3-[(3,4-dimethoxyphenyl)sulfonylmethylidene]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is COc1ccc(S(=O)(=O)/C=C2\C[C@@H]3[C@H]([C@@H](C)O)C(=O)N3C2C(=O)O)cc1OC.
What is the InChIKey of (3E,5R,6R)-3-[(3,4-dimethoxyphenyl)sulfonylmethylidene]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is DMGUHPKDOTUZLJ-ATIAWZIUSA-N. The full InChI is InChI=1S/C18H21NO8S/c1-9(20)15-12-6-10(16(18(22)23)19(12)17(15)21)8-28(24,25)11-4-5-13(26-2)14(7-11)27-3/h4-5,7-9,12,15-16,20H,6H2,1-3H3,(H,22,23)/b10-8+/t9-,12-,15+,16?/m1/s1.
What are the key properties of (3E,5R,6R)-3-[(3,4-dimethoxyphenyl)sulfonylmethylidene]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(3E,5R,6R)-3-[(3,4-dimethoxyphenyl)sulfonylmethylidene]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 411.43 g/mol, XLogP of 0.43, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5R,6R)-3-[(3,4-dimethoxyphenyl)sulfonylmethylidene]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 67768469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).