benzhydryl (6R,7R)-3-(hydroxymethyl)-8-oxo-7-(prop-2-enoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

About benzhydryl (6R,7R)-3-(hydroxymethyl)-8-oxo-7-(prop-2-enoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6R,7R)-3-(hydroxymethyl)-8-oxo-7-(prop-2-enoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 11363639) has the molecular formula C25H24N2O6S and a molecular weight of 480.54 g/mol. Its IUPAC name is benzhydryl (6R,7R)-3-(hydroxymethyl)-8-oxo-7-(prop-2-enoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Name	benzhydryl (6R,7R)-3-(hydroxymethyl)-8-oxo-7-(prop-2-enoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID	11363639
Molecular Formula	C25H24N2O6S
Molecular Weight	480.54 g/mol
Exact Mass	480.14
IUPAC Name	benzhydryl (6R,7R)-3-(hydroxymethyl)-8-oxo-7-(prop-2-enoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILES	C=CCOC(=O)N[C@@H]1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(CO)CS[C@H]12
InChI	InChI=1S/C25H24N2O6S/c1-2-13-32-25(31)26-19-22(29)27-20(18(14-28)15-34-23(19)27)24(30)33-21(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h2-12,19,21,23,28H,1,13-15H2,(H,26,31)/t19-,23-/m1/s1
InChIKey	DLTLLASMQIMDIC-AUSIDOKSSA-N
XLogP	2.76
TPSA	105.17 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	8
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.54
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R,7R)-3-(hydroxymethyl)-8-oxo-7-(prop-2-enoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl (6R,7R)-3-(hydroxymethyl)-8-oxo-7-(prop-2-enoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 11363639) is benzhydryl (6R,7R)-3-(hydroxymethyl)-8-oxo-7-(prop-2-enoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl (6R,7R)-3-(hydroxymethyl)-8-oxo-7-(prop-2-enoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl (6R,7R)-3-(hydroxymethyl)-8-oxo-7-(prop-2-enoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is C=CCOC(=O)N[C@@H]1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(CO)CS[C@H]12.

What is the InChIKey of benzhydryl (6R,7R)-3-(hydroxymethyl)-8-oxo-7-(prop-2-enoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is DLTLLASMQIMDIC-AUSIDOKSSA-N. The full InChI is InChI=1S/C25H24N2O6S/c1-2-13-32-25(31)26-19-22(29)27-20(18(14-28)15-34-23(19)27)24(30)33-21(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h2-12,19,21,23,28H,1,13-15H2,(H,26,31)/t19-,23-/m1/s1.

What are the key properties of benzhydryl (6R,7R)-3-(hydroxymethyl)-8-oxo-7-(prop-2-enoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl (6R,7R)-3-(hydroxymethyl)-8-oxo-7-(prop-2-enoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 480.54 g/mol, XLogP of 2.76, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R,7R)-3-(hydroxymethyl)-8-oxo-7-(prop-2-enoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 11363639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).