(2S,3R,6Z)-3-(acetyloxymethyl)-6-(2-methoxy-2-oxoethylidene)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C13H14NO9S- — CID 91931139

IUPAC(2S,3R,6Z)-3-(acetyloxymethyl)-6-(2-methoxy-2-oxoethylidene)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCOC(=O)/C=C1/C(=O)N2C1S(=O)(=O)[C@@](C)(COC(C)=O)[C@@H]2C(=O)[O-]
InChIInChI=1S/C13H15NO9S/c1-6(15)23-5-13(2)9(12(18)19)14-10(17)7(4-8(16)22-3)11(14)24(13,20)21/h4,9,11H,5H2,1-3H3,(H,18,19)/p-1/b7-4-/t9-,11?,13-/m0/s1
InChIKeyCCZZGYOJQSVVMQ-IPPICDSHSA-M
MW360.32 g/mol
LogP-2.88
Rot. Bonds4

About (2S,3R,6Z)-3-(acetyloxymethyl)-6-(2-methoxy-2-oxoethylidene)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

(2S,3R,6Z)-3-(acetyloxymethyl)-6-(2-methoxy-2-oxoethylidene)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 91931139) has the molecular formula C13H14NO9S- and a molecular weight of 360.32 g/mol. Its IUPAC name is (2S,3R,6Z)-3-(acetyloxymethyl)-6-(2-methoxy-2-oxoethylidene)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Name(2S,3R,6Z)-3-(acetyloxymethyl)-6-(2-methoxy-2-oxoethylidene)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID91931139
Molecular FormulaC13H14NO9S-
Molecular Weight360.32 g/mol
Exact Mass360.04
IUPAC Name(2S,3R,6Z)-3-(acetyloxymethyl)-6-(2-methoxy-2-oxoethylidene)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCOC(=O)/C=C1/C(=O)N2C1S(=O)(=O)[C@@](C)(COC(C)=O)[C@@H]2C(=O)[O-]
InChIInChI=1S/C13H15NO9S/c1-6(15)23-5-13(2)9(12(18)19)14-10(17)7(4-8(16)22-3)11(14)24(13,20)21/h4,9,11H,5H2,1-3H3,(H,18,19)/p-1/b7-4-/t9-,11?,13-/m0/s1
InChIKeyCCZZGYOJQSVVMQ-IPPICDSHSA-M
XLogP-2.88
TPSA147.18 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.32
LogP ≤ 5-2.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2S,3R,6Z)-3-(acetyloxymethyl)-6-(2-methoxy-2-oxoethylidene)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,6Z)-3-(acetyloxymethyl)-6-(2-methoxy-2-oxoethylidene)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of (2S,3R,6Z)-3-(acetyloxymethyl)-6-(2-methoxy-2-oxoethylidene)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 91931139) is (2S,3R,6Z)-3-(acetyloxymethyl)-6-(2-methoxy-2-oxoethylidene)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for (2S,3R,6Z)-3-(acetyloxymethyl)-6-(2-methoxy-2-oxoethylidene)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for (2S,3R,6Z)-3-(acetyloxymethyl)-6-(2-methoxy-2-oxoethylidene)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is COC(=O)/C=C1/C(=O)N2C1S(=O)(=O)[C@@](C)(COC(C)=O)[C@@H]2C(=O)[O-].
What is the InChIKey of (2S,3R,6Z)-3-(acetyloxymethyl)-6-(2-methoxy-2-oxoethylidene)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is CCZZGYOJQSVVMQ-IPPICDSHSA-M. The full InChI is InChI=1S/C13H15NO9S/c1-6(15)23-5-13(2)9(12(18)19)14-10(17)7(4-8(16)22-3)11(14)24(13,20)21/h4,9,11H,5H2,1-3H3,(H,18,19)/p-1/b7-4-/t9-,11?,13-/m0/s1.
What are the key properties of (2S,3R,6Z)-3-(acetyloxymethyl)-6-(2-methoxy-2-oxoethylidene)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
(2S,3R,6Z)-3-(acetyloxymethyl)-6-(2-methoxy-2-oxoethylidene)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 360.32 g/mol, XLogP of -2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,6Z)-3-(acetyloxymethyl)-6-(2-methoxy-2-oxoethylidene)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 91931139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).