(6R,7S)-7-methoxy-8-oxo-3-[(2-oxochromen-7-yl)oxymethyl]-7-(2-oxopropyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C21H19NO8S — CID 147453740

IUPAC(6R,7S)-7-methoxy-8-oxo-3-[(2-oxochromen-7-yl)oxymethyl]-7-(2-oxopropyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCO[C@@]1(CC(C)=O)C(=O)N2C(C(=O)O)=C(COc3ccc4ccc(=O)oc4c3)CS[C@@H]21
InChIInChI=1S/C21H19NO8S/c1-11(23)8-21(28-2)19(27)22-17(18(25)26)13(10-31-20(21)22)9-29-14-5-3-12-4-6-16(24)30-15(12)7-14/h3-7,20H,8-10H2,1-2H3,(H,25,26)/t20-,21+/m1/s1
InChIKeyDYOJJERGMQLGMW-RTWAWAEBSA-N
MW445.45 g/mol
LogP1.79
Rot. Bonds7

About (6R,7S)-7-methoxy-8-oxo-3-[(2-oxochromen-7-yl)oxymethyl]-7-(2-oxopropyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7S)-7-methoxy-8-oxo-3-[(2-oxochromen-7-yl)oxymethyl]-7-(2-oxopropyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 147453740) has the molecular formula C21H19NO8S and a molecular weight of 445.45 g/mol. Its IUPAC name is (6R,7S)-7-methoxy-8-oxo-3-[(2-oxochromen-7-yl)oxymethyl]-7-(2-oxopropyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R,7S)-7-methoxy-8-oxo-3-[(2-oxochromen-7-yl)oxymethyl]-7-(2-oxopropyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID147453740
Molecular FormulaC21H19NO8S
Molecular Weight445.45 g/mol
Exact Mass445.08
IUPAC Name(6R,7S)-7-methoxy-8-oxo-3-[(2-oxochromen-7-yl)oxymethyl]-7-(2-oxopropyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCO[C@@]1(CC(C)=O)C(=O)N2C(C(=O)O)=C(COc3ccc4ccc(=O)oc4c3)CS[C@@H]21
InChIInChI=1S/C21H19NO8S/c1-11(23)8-21(28-2)19(27)22-17(18(25)26)13(10-31-20(21)22)9-29-14-5-3-12-4-6-16(24)30-15(12)7-14/h3-7,20H,8-10H2,1-2H3,(H,25,26)/t20-,21+/m1/s1
InChIKeyDYOJJERGMQLGMW-RTWAWAEBSA-N
XLogP1.79
TPSA123.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.45
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (6R,7S)-7-methoxy-8-oxo-3-[(2-oxochromen-7-yl)oxymethyl]-7-(2-oxopropyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Related Compounds

(4-methoxyphenyl)methyl (6R,7S)-7-methoxy-8-oxo-3-[(2-oxochromen-7-yl)oxymethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 122692361
(6R,7S)-7-[(2-methylpropan-2-yl)oxy]-8-oxo-3-[(2-oxochromen-7-yl)oxymethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbaldehyde
CID 144890147
(6R,7S)-8-oxo-3-[(2-oxochromen-7-yl)oxymethyl]-7-phenylmethoxy-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbaldehyde
CID 144890171
(5S,6R,7R)-5,8-dioxo-3-[(2-oxochromen-7-yl)oxymethyl]-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 118125784
(6R,7R)-5,5,8-trioxo-3-[(2-oxochromen-7-yl)oxymethyl]-7-[(2-phenylacetyl)amino]-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 73292880
(6R,7S)-8-oxo-3-[(2-oxochromen-7-yl)oxymethyl]-7-propan-2-yloxy-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbaldehyde
CID 144890161
(6R)-7-amino-3-[(4-methoxyphenoxy)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 67856603
(6R)-3-(acetyloxymethyl)-7-amino-8-oxo-7-phenoxy-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57272018
7-[(4-methoxyphenyl)methoxy]chromen-2-one
CID 2906140
2-ethylthiophene;7-formamido-3-[(4-methyl-2-oxochromen-7-yl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 143173387
(5R,6S)-6-(hydroxymethyl)-6-methoxy-7-oxo-3-(phenoxymethyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 10088425
(6R,7S)-3-(acetyloxymethyl)-7-[(2-benzylsulfinylacetyl)amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70584162

Frequently Asked Questions

What is the IUPAC name of (6R,7S)-7-methoxy-8-oxo-3-[(2-oxochromen-7-yl)oxymethyl]-7-(2-oxopropyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R,7S)-7-methoxy-8-oxo-3-[(2-oxochromen-7-yl)oxymethyl]-7-(2-oxopropyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 147453740) is (6R,7S)-7-methoxy-8-oxo-3-[(2-oxochromen-7-yl)oxymethyl]-7-(2-oxopropyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R,7S)-7-methoxy-8-oxo-3-[(2-oxochromen-7-yl)oxymethyl]-7-(2-oxopropyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R,7S)-7-methoxy-8-oxo-3-[(2-oxochromen-7-yl)oxymethyl]-7-(2-oxopropyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CO[C@@]1(CC(C)=O)C(=O)N2C(C(=O)O)=C(COc3ccc4ccc(=O)oc4c3)CS[C@@H]21.
What is the InChIKey of (6R,7S)-7-methoxy-8-oxo-3-[(2-oxochromen-7-yl)oxymethyl]-7-(2-oxopropyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is DYOJJERGMQLGMW-RTWAWAEBSA-N. The full InChI is InChI=1S/C21H19NO8S/c1-11(23)8-21(28-2)19(27)22-17(18(25)26)13(10-31-20(21)22)9-29-14-5-3-12-4-6-16(24)30-15(12)7-14/h3-7,20H,8-10H2,1-2H3,(H,25,26)/t20-,21+/m1/s1.
What are the key properties of (6R,7S)-7-methoxy-8-oxo-3-[(2-oxochromen-7-yl)oxymethyl]-7-(2-oxopropyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R,7S)-7-methoxy-8-oxo-3-[(2-oxochromen-7-yl)oxymethyl]-7-(2-oxopropyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 445.45 g/mol, XLogP of 1.79, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7S)-7-methoxy-8-oxo-3-[(2-oxochromen-7-yl)oxymethyl]-7-(2-oxopropyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 147453740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).