(4-methoxyphenyl)methyl (6R,7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C19H21NO9S — CID 14760235

IUPAC(4-methoxyphenyl)methyl (6R,7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCOc1ccc(COC(=O)C2=C(COC(C)=O)CS(=O)(=O)[C@@H]3[C@@H](OC)C(=O)N23)cc1
InChIInChI=1S/C19H21NO9S/c1-11(21)28-9-13-10-30(24,25)18-16(27-3)17(22)20(18)15(13)19(23)29-8-12-4-6-14(26-2)7-5-12/h4-7,16,18H,8-10H2,1-3H3/t16-,18+/m0/s1
InChIKeyAWFVUAFIHNKIHG-FUHWJXTLSA-N
MW439.44 g/mol
LogP0.17
Rot. Bonds7

About (4-methoxyphenyl)methyl (6R,7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(4-methoxyphenyl)methyl (6R,7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 14760235) has the molecular formula C19H21NO9S and a molecular weight of 439.44 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (6R,7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl (6R,7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID14760235
Molecular FormulaC19H21NO9S
Molecular Weight439.44 g/mol
Exact Mass439.09
IUPAC Name(4-methoxyphenyl)methyl (6R,7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCOc1ccc(COC(=O)C2=C(COC(C)=O)CS(=O)(=O)[C@@H]3[C@@H](OC)C(=O)N23)cc1
InChIInChI=1S/C19H21NO9S/c1-11(21)28-9-13-10-30(24,25)18-16(27-3)17(22)20(18)15(13)19(23)29-8-12-4-6-14(26-2)7-5-12/h4-7,16,18H,8-10H2,1-3H3/t16-,18+/m0/s1
InChIKeyAWFVUAFIHNKIHG-FUHWJXTLSA-N
XLogP0.17
TPSA125.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.44
LogP ≤ 50.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (4-methoxyphenyl)methyl (6R,7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl (6R,7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of (4-methoxyphenyl)methyl (6R,7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 14760235) is (4-methoxyphenyl)methyl (6R,7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for (4-methoxyphenyl)methyl (6R,7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for (4-methoxyphenyl)methyl (6R,7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is COc1ccc(COC(=O)C2=C(COC(C)=O)CS(=O)(=O)[C@@H]3[C@@H](OC)C(=O)N23)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl (6R,7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is AWFVUAFIHNKIHG-FUHWJXTLSA-N. The full InChI is InChI=1S/C19H21NO9S/c1-11(21)28-9-13-10-30(24,25)18-16(27-3)17(22)20(18)15(13)19(23)29-8-12-4-6-14(26-2)7-5-12/h4-7,16,18H,8-10H2,1-3H3/t16-,18+/m0/s1.
What are the key properties of (4-methoxyphenyl)methyl (6R,7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
(4-methoxyphenyl)methyl (6R,7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 439.44 g/mol, XLogP of 0.17, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl (6R,7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 14760235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).