(3-methoxy-3-oxopropyl) (6R,7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C15H19NO10S — CID 14760208

IUPAC(3-methoxy-3-oxopropyl) (6R,7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCOC(=O)CCOC(=O)C1=C(COC(C)=O)CS(=O)(=O)[C@@H]2[C@@H](OC)C(=O)N12
InChIInChI=1S/C15H19NO10S/c1-8(17)26-6-9-7-27(21,22)14-12(24-3)13(19)16(14)11(9)15(20)25-5-4-10(18)23-2/h12,14H,4-7H2,1-3H3/t12-,14+/m0/s1
InChIKeyILRFJIVVSCSBLC-GXTWGEPZSA-N
MW405.38 g/mol
LogP-1.48
Rot. Bonds7

About (3-methoxy-3-oxopropyl) (6R,7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(3-methoxy-3-oxopropyl) (6R,7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 14760208) has the molecular formula C15H19NO10S and a molecular weight of 405.38 g/mol. Its IUPAC name is (3-methoxy-3-oxopropyl) (6R,7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Name(3-methoxy-3-oxopropyl) (6R,7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID14760208
Molecular FormulaC15H19NO10S
Molecular Weight405.38 g/mol
Exact Mass405.07
IUPAC Name(3-methoxy-3-oxopropyl) (6R,7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCOC(=O)CCOC(=O)C1=C(COC(C)=O)CS(=O)(=O)[C@@H]2[C@@H](OC)C(=O)N12
InChIInChI=1S/C15H19NO10S/c1-8(17)26-6-9-7-27(21,22)14-12(24-3)13(19)16(14)11(9)15(20)25-5-4-10(18)23-2/h12,14H,4-7H2,1-3H3/t12-,14+/m0/s1
InChIKeyILRFJIVVSCSBLC-GXTWGEPZSA-N
XLogP-1.48
TPSA142.58 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.38
LogP ≤ 5-1.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze (3-methoxy-3-oxopropyl) (6R,7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3-methoxy-3-oxopropyl) (6R,7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of (3-methoxy-3-oxopropyl) (6R,7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 14760208) is (3-methoxy-3-oxopropyl) (6R,7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for (3-methoxy-3-oxopropyl) (6R,7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for (3-methoxy-3-oxopropyl) (6R,7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is COC(=O)CCOC(=O)C1=C(COC(C)=O)CS(=O)(=O)[C@@H]2[C@@H](OC)C(=O)N12.
What is the InChIKey of (3-methoxy-3-oxopropyl) (6R,7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is ILRFJIVVSCSBLC-GXTWGEPZSA-N. The full InChI is InChI=1S/C15H19NO10S/c1-8(17)26-6-9-7-27(21,22)14-12(24-3)13(19)16(14)11(9)15(20)25-5-4-10(18)23-2/h12,14H,4-7H2,1-3H3/t12-,14+/m0/s1.
What are the key properties of (3-methoxy-3-oxopropyl) (6R,7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
(3-methoxy-3-oxopropyl) (6R,7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 405.38 g/mol, XLogP of -1.48, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxy-3-oxopropyl) (6R,7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 14760208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).