[(6S,7S)-2-(2,2-dimethylpropanoyl)-7-methoxy-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-4-yl] 2-ethylhexanoate

C21H33NO7S — CID 22868339

IUPAC[(6S,7S)-2-(2,2-dimethylpropanoyl)-7-methoxy-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-4-yl] 2-ethylhexanoate
SMILESCCCCC(CC)C(=O)OC1C(C)=C(C(=O)C(C)(C)C)N2C(=O)[C@H](OC)[C@@H]2S1(=O)=O
InChIInChI=1S/C21H33NO7S/c1-8-10-11-13(9-2)19(25)29-20-12(3)14(16(23)21(4,5)6)22-17(24)15(28-7)18(22)30(20,26)27/h13,15,18,20H,8-11H2,1-7H3/t13?,15-,18-,20?/m0/s1
InChIKeyKTKNLPNTCAMVKF-PIWQQSIZSA-N
MW443.56 g/mol
LogP2.57
Rot. Bonds8

About [(6S,7S)-2-(2,2-dimethylpropanoyl)-7-methoxy-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-4-yl] 2-ethylhexanoate

[(6S,7S)-2-(2,2-dimethylpropanoyl)-7-methoxy-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-4-yl] 2-ethylhexanoate (PubChem CID 22868339) has the molecular formula C21H33NO7S and a molecular weight of 443.56 g/mol. Its IUPAC name is [(6S,7S)-2-(2,2-dimethylpropanoyl)-7-methoxy-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-4-yl] 2-ethylhexanoate.

Molecular Properties

Compound Name[(6S,7S)-2-(2,2-dimethylpropanoyl)-7-methoxy-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-4-yl] 2-ethylhexanoate
PubChem CID22868339
Molecular FormulaC21H33NO7S
Molecular Weight443.56 g/mol
Exact Mass443.20
IUPAC Name[(6S,7S)-2-(2,2-dimethylpropanoyl)-7-methoxy-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-4-yl] 2-ethylhexanoate
SMILESCCCCC(CC)C(=O)OC1C(C)=C(C(=O)C(C)(C)C)N2C(=O)[C@H](OC)[C@@H]2S1(=O)=O
InChIInChI=1S/C21H33NO7S/c1-8-10-11-13(9-2)19(25)29-20-12(3)14(16(23)21(4,5)6)22-17(24)15(28-7)18(22)30(20,26)27/h13,15,18,20H,8-11H2,1-7H3/t13?,15-,18-,20?/m0/s1
InChIKeyKTKNLPNTCAMVKF-PIWQQSIZSA-N
XLogP2.57
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.56
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(6S,7S)-2-(2,2-dimethylpropanoyl)-7-methoxy-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-4-yl] 2-ethylhexanoate with MolForge

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Related Compounds

[(4R,6R,7S)-4-bromo-2-(2,2-dimethylpropanoyl)-7-methoxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate
CID 10252562
2,2-dimethylpropanoyl 2-ethylhexanoate
CID 57098053
prop-1-en-2-yl 2-ethylhexanoate
CID 131851777
carbonic acid;ethyl 2-ethylhexanoate
CID 175024500
ethyl 2-ethyldocosanoate
CID 175304380
[(4R,6R,7R)-2-(2,2-dimethylpropanoyl)-7-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-4-yl] benzoate
CID 142921679
2,2-dimethylpropyl 2-ethylhexanoate
CID 22213615
3-[(2S)-2-ethylhexanoyl]oxypropyl (2R)-2-ethylhexanoate
CID 125473302
trimethylplumbyl 2-ethylhexanoate
CID 16683317
CID 16684285
CID 16684285
1-hydroxyethyl 2-ethylhexanoate
CID 22112693
pentan-3-yl 2-ethylhexanoate
CID 22213614

Frequently Asked Questions

What is the IUPAC name of [(6S,7S)-2-(2,2-dimethylpropanoyl)-7-methoxy-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-4-yl] 2-ethylhexanoate?
The IUPAC name of [(6S,7S)-2-(2,2-dimethylpropanoyl)-7-methoxy-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-4-yl] 2-ethylhexanoate (CID 22868339) is [(6S,7S)-2-(2,2-dimethylpropanoyl)-7-methoxy-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-4-yl] 2-ethylhexanoate.
What is the SMILES notation for [(6S,7S)-2-(2,2-dimethylpropanoyl)-7-methoxy-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-4-yl] 2-ethylhexanoate?
The canonical SMILES for [(6S,7S)-2-(2,2-dimethylpropanoyl)-7-methoxy-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-4-yl] 2-ethylhexanoate is CCCCC(CC)C(=O)OC1C(C)=C(C(=O)C(C)(C)C)N2C(=O)[C@H](OC)[C@@H]2S1(=O)=O.
What is the InChIKey of [(6S,7S)-2-(2,2-dimethylpropanoyl)-7-methoxy-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-4-yl] 2-ethylhexanoate?
The InChIKey is KTKNLPNTCAMVKF-PIWQQSIZSA-N. The full InChI is InChI=1S/C21H33NO7S/c1-8-10-11-13(9-2)19(25)29-20-12(3)14(16(23)21(4,5)6)22-17(24)15(28-7)18(22)30(20,26)27/h13,15,18,20H,8-11H2,1-7H3/t13?,15-,18-,20?/m0/s1.
What are the key properties of [(6S,7S)-2-(2,2-dimethylpropanoyl)-7-methoxy-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-4-yl] 2-ethylhexanoate?
[(6S,7S)-2-(2,2-dimethylpropanoyl)-7-methoxy-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-4-yl] 2-ethylhexanoate has a molecular weight of 443.56 g/mol, XLogP of 2.57, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S,7S)-2-(2,2-dimethylpropanoyl)-7-methoxy-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-4-yl] 2-ethylhexanoate is sourced from PubChem (CID 22868339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).