diphenoxyphosphoryl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-prop-2-enyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C25H26NO7P — CID 57155509

IUPACdiphenoxyphosphoryl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-prop-2-enyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC=CCC1=C(C(=O)OP(=O)(Oc2ccccc2)Oc2ccccc2)N2C(=O)[C@H]([C@@H](C)O)[C@@H]2[C@@H]1C
InChIInChI=1S/C25H26NO7P/c1-4-11-20-16(2)22-21(17(3)27)24(28)26(22)23(20)25(29)33-34(30,31-18-12-7-5-8-13-18)32-19-14-9-6-10-15-19/h4-10,12-17,21-22,27H,1,11H2,2-3H3/t16-,17-,21-,22+/m1/s1
InChIKeyOXEZBNKDRVVDBS-ZYOFANERSA-N
MW483.46 g/mol
LogP4.48
Rot. Bonds9

About diphenoxyphosphoryl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-prop-2-enyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

diphenoxyphosphoryl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-prop-2-enyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 57155509) has the molecular formula C25H26NO7P and a molecular weight of 483.46 g/mol. Its IUPAC name is diphenoxyphosphoryl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-prop-2-enyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Namediphenoxyphosphoryl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-prop-2-enyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID57155509
Molecular FormulaC25H26NO7P
Molecular Weight483.46 g/mol
Exact Mass483.14
IUPAC Namediphenoxyphosphoryl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-prop-2-enyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC=CCC1=C(C(=O)OP(=O)(Oc2ccccc2)Oc2ccccc2)N2C(=O)[C@H]([C@@H](C)O)[C@@H]2[C@@H]1C
InChIInChI=1S/C25H26NO7P/c1-4-11-20-16(2)22-21(17(3)27)24(28)26(22)23(20)25(29)33-34(30,31-18-12-7-5-8-13-18)32-19-14-9-6-10-15-19/h4-10,12-17,21-22,27H,1,11H2,2-3H3/t16-,17-,21-,22+/m1/s1
InChIKeyOXEZBNKDRVVDBS-ZYOFANERSA-N
XLogP4.48
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.46
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(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
(4R,5S,6S)-3-diphenoxyphosphoryl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22844183
prop-2-enyl 3-diphenylphosphoryloxy-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 139711521
(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(phenoxymethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 175783650
prop-2-enyl (4R,5S,6S)-3-[(3S,5S)-5-[(E)-3-diphenoxyphosphoryloxyprop-1-enyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 139617247
(4-nitrophenyl)methyl (4S,6R)-3-diphenoxyphosphoryl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 18606737
phosphanyl (4R)-3-bis(phosphanyloxy)phosphoryloxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 130270813
2-(4-nitrophenyl)ethyl (4R,5S,6S)-3-bis(phenylperoxy)phosphoryloxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 89456492
(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(hydroxymethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 14084577
(4R,5R,6S)-3-diethoxyphosphoryloxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 23635709
(2-hydroxy-3-oxopent-4-enyl)-phenoxyphosphinic acid
CID 174835391
prop-2-enyl (4S,5R,6S)-3-ethyl-4-methyl-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;triphenylphosphane
CID 91559486

Frequently Asked Questions

What is the IUPAC name of diphenoxyphosphoryl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-prop-2-enyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of diphenoxyphosphoryl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-prop-2-enyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 57155509) is diphenoxyphosphoryl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-prop-2-enyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for diphenoxyphosphoryl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-prop-2-enyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for diphenoxyphosphoryl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-prop-2-enyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C=CCC1=C(C(=O)OP(=O)(Oc2ccccc2)Oc2ccccc2)N2C(=O)[C@H]([C@@H](C)O)[C@@H]2[C@@H]1C.
What is the InChIKey of diphenoxyphosphoryl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-prop-2-enyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is OXEZBNKDRVVDBS-ZYOFANERSA-N. The full InChI is InChI=1S/C25H26NO7P/c1-4-11-20-16(2)22-21(17(3)27)24(28)26(22)23(20)25(29)33-34(30,31-18-12-7-5-8-13-18)32-19-14-9-6-10-15-19/h4-10,12-17,21-22,27H,1,11H2,2-3H3/t16-,17-,21-,22+/m1/s1.
What are the key properties of diphenoxyphosphoryl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-prop-2-enyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
diphenoxyphosphoryl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-prop-2-enyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 483.46 g/mol, XLogP of 4.48, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diphenoxyphosphoryl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-prop-2-enyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 57155509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).