(6R,7S)-3-(acetyloxymethyl)-4-[(3-iodophenyl)methyl]-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C18H18INO8S — CID 154448091

IUPAC(6R,7S)-3-(acetyloxymethyl)-4-[(3-iodophenyl)methyl]-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCO[C@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)C(Cc3cccc(I)c3)S(=O)(=O)[C@H]12
InChIInChI=1S/C18H18INO8S/c1-9(21)28-8-12-13(7-10-4-3-5-11(19)6-10)29(25,26)17-15(27-2)16(22)20(17)14(12)18(23)24/h3-6,13,15,17H,7-8H2,1-2H3,(H,23,24)/t13?,15-,17+/m0/s1
InChIKeyLPFAIBIWUYDUJB-BOBJKBKNSA-N
MW535.31 g/mol
LogP0.72
Rot. Bonds6

About (6R,7S)-3-(acetyloxymethyl)-4-[(3-iodophenyl)methyl]-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7S)-3-(acetyloxymethyl)-4-[(3-iodophenyl)methyl]-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 154448091) has the molecular formula C18H18INO8S and a molecular weight of 535.31 g/mol. Its IUPAC name is (6R,7S)-3-(acetyloxymethyl)-4-[(3-iodophenyl)methyl]-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R,7S)-3-(acetyloxymethyl)-4-[(3-iodophenyl)methyl]-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID154448091
Molecular FormulaC18H18INO8S
Molecular Weight535.31 g/mol
Exact Mass534.98
IUPAC Name(6R,7S)-3-(acetyloxymethyl)-4-[(3-iodophenyl)methyl]-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCO[C@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)C(Cc3cccc(I)c3)S(=O)(=O)[C@H]12
InChIInChI=1S/C18H18INO8S/c1-9(21)28-8-12-13(7-10-4-3-5-11(19)6-10)29(25,26)17-15(27-2)16(22)20(17)14(12)18(23)24/h3-6,13,15,17H,7-8H2,1-2H3,(H,23,24)/t13?,15-,17+/m0/s1
InChIKeyLPFAIBIWUYDUJB-BOBJKBKNSA-N
XLogP0.72
TPSA127.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.31
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6R,7S)-3-(acetyloxymethyl)-4-[(3-iodophenyl)methyl]-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R,7S)-3-(acetyloxymethyl)-4-[(3-iodophenyl)methyl]-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 154448091) is (6R,7S)-3-(acetyloxymethyl)-4-[(3-iodophenyl)methyl]-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R,7S)-3-(acetyloxymethyl)-4-[(3-iodophenyl)methyl]-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R,7S)-3-(acetyloxymethyl)-4-[(3-iodophenyl)methyl]-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CO[C@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)C(Cc3cccc(I)c3)S(=O)(=O)[C@H]12.
What is the InChIKey of (6R,7S)-3-(acetyloxymethyl)-4-[(3-iodophenyl)methyl]-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is LPFAIBIWUYDUJB-BOBJKBKNSA-N. The full InChI is InChI=1S/C18H18INO8S/c1-9(21)28-8-12-13(7-10-4-3-5-11(19)6-10)29(25,26)17-15(27-2)16(22)20(17)14(12)18(23)24/h3-6,13,15,17H,7-8H2,1-2H3,(H,23,24)/t13?,15-,17+/m0/s1.
What are the key properties of (6R,7S)-3-(acetyloxymethyl)-4-[(3-iodophenyl)methyl]-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R,7S)-3-(acetyloxymethyl)-4-[(3-iodophenyl)methyl]-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 535.31 g/mol, XLogP of 0.72, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7S)-3-(acetyloxymethyl)-4-[(3-iodophenyl)methyl]-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 154448091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).