(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

C21H21NO6S — CID 144890147

IUPAC(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
SMILESCC(C)(C)O[C@H]1C(=O)N2C(C=O)=C(COc3ccc4ccc(=O)oc4c3)CS[C@H]12
InChIInChI=1S/C21H21NO6S/c1-21(2,3)28-18-19(25)22-15(9-23)13(11-29-20(18)22)10-26-14-6-4-12-5-7-17(24)27-16(12)8-14/h4-9,18,20H,10-11H2,1-3H3/t18-,20+/m0/s1
InChIKeyRGHFIMKHJQTUIG-AZUAARDMSA-N
MW415.47 g/mol
LogP2.72
Rot. Bonds5

About (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

(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 (PubChem CID 144890147) has the molecular formula C21H21NO6S and a molecular weight of 415.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID144890147
Molecular FormulaC21H21NO6S
Molecular Weight415.47 g/mol
Exact Mass415.11
IUPAC Name(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
SMILESCC(C)(C)O[C@H]1C(=O)N2C(C=O)=C(COc3ccc4ccc(=O)oc4c3)CS[C@H]12
InChIInChI=1S/C21H21NO6S/c1-21(2,3)28-18-19(25)22-15(9-23)13(11-29-20(18)22)10-26-14-6-4-12-5-7-17(24)27-16(12)8-14/h4-9,18,20H,10-11H2,1-3H3/t18-,20+/m0/s1
InChIKeyRGHFIMKHJQTUIG-AZUAARDMSA-N
XLogP2.72
TPSA86.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 52.72
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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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C)O[C@H]1C(=O)N2C(C=O)=C(COc3ccc4ccc(=O)oc4c3)CS[C@H]12.
What is the InChIKey of (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?
The InChIKey is RGHFIMKHJQTUIG-AZUAARDMSA-N. The full InChI is InChI=1S/C21H21NO6S/c1-21(2,3)28-18-19(25)22-15(9-23)13(11-29-20(18)22)10-26-14-6-4-12-5-7-17(24)27-16(12)8-14/h4-9,18,20H,10-11H2,1-3H3/t18-,20+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 415.47 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 144890147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).