(4R,5S,6S)-3-diphenoxyphosphoryloxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

About (4R,5S,6S)-3-diphenoxyphosphoryloxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(4R,5S,6S)-3-diphenoxyphosphoryloxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 22842690) has the molecular formula C22H22NO8P and a molecular weight of 459.39 g/mol. Its IUPAC name is (4R,5S,6S)-3-diphenoxyphosphoryloxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name	(4R,5S,6S)-3-diphenoxyphosphoryloxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID	22842690
Molecular Formula	C22H22NO8P
Molecular Weight	459.39 g/mol
Exact Mass	459.11
IUPAC Name	(4R,5S,6S)-3-diphenoxyphosphoryloxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILES	C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(OP(=O)(Oc3ccccc3)Oc3ccccc3)[C@H](C)[C@@H]12
InChI	InChI=1S/C22H22NO8P/c1-13-18-17(14(2)24)21(25)23(18)19(22(26)27)20(13)31-32(28,29-15-9-5-3-6-10-15)30-16-11-7-4-8-12-16/h3-14,17-18,24H,1-2H3,(H,26,27)/t13-,14-,17-,18+/m1/s1
InChIKey	IMFDTBVOEVPJCL-DTDBQYNISA-N
XLogP	3.42
TPSA	122.60 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	8
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.39
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S)-3-diphenoxyphosphoryloxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The IUPAC name of (4R,5S,6S)-3-diphenoxyphosphoryloxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 22842690) is (4R,5S,6S)-3-diphenoxyphosphoryloxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

What is the SMILES notation for (4R,5S,6S)-3-diphenoxyphosphoryloxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The canonical SMILES for (4R,5S,6S)-3-diphenoxyphosphoryloxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(OP(=O)(Oc3ccccc3)Oc3ccccc3)[C@H](C)[C@@H]12.

What is the InChIKey of (4R,5S,6S)-3-diphenoxyphosphoryloxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The InChIKey is IMFDTBVOEVPJCL-DTDBQYNISA-N. The full InChI is InChI=1S/C22H22NO8P/c1-13-18-17(14(2)24)21(25)23(18)19(22(26)27)20(13)31-32(28,29-15-9-5-3-6-10-15)30-16-11-7-4-8-12-16/h3-14,17-18,24H,1-2H3,(H,26,27)/t13-,14-,17-,18+/m1/s1.

What are the key properties of (4R,5S,6S)-3-diphenoxyphosphoryloxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

(4R,5S,6S)-3-diphenoxyphosphoryloxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 459.39 g/mol, XLogP of 3.42, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6S)-3-diphenoxyphosphoryloxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 22842690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).