(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

C20H19NO6S — CID 144890161

IUPAC(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
SMILESCC(C)O[C@H]1C(=O)N2C(C=O)=C(COc3ccc4ccc(=O)oc4c3)CS[C@H]12
InChIInChI=1S/C20H19NO6S/c1-11(2)26-18-19(24)21-15(8-22)13(10-28-20(18)21)9-25-14-5-3-12-4-6-17(23)27-16(12)7-14/h3-8,11,18,20H,9-10H2,1-2H3/t18-,20+/m0/s1
InChIKeyLSHIWZZJSFNXJY-AZUAARDMSA-N
MW401.44 g/mol
LogP2.33
Rot. Bonds6

About (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

(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 (PubChem CID 144890161) has the molecular formula C20H19NO6S and a molecular weight of 401.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID144890161
Molecular FormulaC20H19NO6S
Molecular Weight401.44 g/mol
Exact Mass401.09
IUPAC Name(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
SMILESCC(C)O[C@H]1C(=O)N2C(C=O)=C(COc3ccc4ccc(=O)oc4c3)CS[C@H]12
InChIInChI=1S/C20H19NO6S/c1-11(2)26-18-19(24)21-15(8-22)13(10-28-20(18)21)9-25-14-5-3-12-4-6-17(23)27-16(12)7-14/h3-8,11,18,20H,9-10H2,1-2H3/t18-,20+/m0/s1
InChIKeyLSHIWZZJSFNXJY-AZUAARDMSA-N
XLogP2.33
TPSA86.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(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
(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-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
7-[(4-methoxyphenyl)methoxy]chromen-2-one
CID 2906140
7-[(2-propan-2-yl-1,3-thiazol-4-yl)methoxy]chromen-2-one
CID 38866745
7-[2-[(4R)-2-ethenyl-4-methylcyclopentyl]ethoxy]chromen-2-one
CID 90155511
(2R)-2-hydroxy-3-(2-oxochromen-7-yl)oxypropanal
CID 101223869
7-[(3,5-diaminophenyl)methoxy]chromen-2-one
CID 89404478
7-(4-methylhexan-3-yloxy)chromen-2-one
CID 71536673
7-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethoxy]chromen-2-one
CID 58868616
4-[(2-oxochromen-7-yl)oxymethyl]benzonitrile
CID 2089139

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)O[C@H]1C(=O)N2C(C=O)=C(COc3ccc4ccc(=O)oc4c3)CS[C@H]12.
What is the InChIKey of (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?
The InChIKey is LSHIWZZJSFNXJY-AZUAARDMSA-N. The full InChI is InChI=1S/C20H19NO6S/c1-11(2)26-18-19(24)21-15(8-22)13(10-28-20(18)21)9-25-14-5-3-12-4-6-17(23)27-16(12)7-14/h3-8,11,18,20H,9-10H2,1-2H3/t18-,20+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 401.44 g/mol, XLogP of 2.33, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 144890161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).