prop-2-enyl 2-[(3S,4R)-2-oxo-3-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-4-tritylsulfanylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate

C51H46NO6PS — CID 56614977

IUPACprop-2-enyl 2-[(3S,4R)-2-oxo-3-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-4-tritylsulfanylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
SMILESC=CCOC(=O)O[C@H](C)[C@H]1C(=O)N(C(C(=O)OCC=C)=P(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H]1SC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C51H46NO6PS/c1-4-36-56-49(54)47(59(42-30-18-9-19-31-42,43-32-20-10-21-33-43)44-34-22-11-23-35-44)52-46(53)45(38(3)58-50(55)57-37-5-2)48(52)60-51(39-24-12-6-13-25-39,40-26-14-7-15-27-40)41-28-16-8-17-29-41/h4-35,38,45,48H,1-2,36-37H2,3H3/t38-,45+,48-/m1/s1
InChIKeySFKXAULIKBIXMF-WVWNVUKASA-N
MW831.97 g/mol
LogP9.08
Rot. Bonds16

About prop-2-enyl 2-[(3S,4R)-2-oxo-3-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-4-tritylsulfanylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate

prop-2-enyl 2-[(3S,4R)-2-oxo-3-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-4-tritylsulfanylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate (PubChem CID 56614977) has the molecular formula C51H46NO6PS and a molecular weight of 831.97 g/mol. Its IUPAC name is prop-2-enyl 2-[(3S,4R)-2-oxo-3-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-4-tritylsulfanylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate.

Molecular Properties

Compound Nameprop-2-enyl 2-[(3S,4R)-2-oxo-3-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-4-tritylsulfanylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
PubChem CID56614977
Molecular FormulaC51H46NO6PS
Molecular Weight831.97 g/mol
Exact Mass831.28
IUPAC Nameprop-2-enyl 2-[(3S,4R)-2-oxo-3-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-4-tritylsulfanylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
SMILESC=CCOC(=O)O[C@H](C)[C@H]1C(=O)N(C(C(=O)OCC=C)=P(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H]1SC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C51H46NO6PS/c1-4-36-56-49(54)47(59(42-30-18-9-19-31-42,43-32-20-10-21-33-43)44-34-22-11-23-35-44)52-46(53)45(38(3)58-50(55)57-37-5-2)48(52)60-51(39-24-12-6-13-25-39,40-26-14-7-15-27-40)41-28-16-8-17-29-41/h4-35,38,45,48H,1-2,36-37H2,3H3/t38-,45+,48-/m1/s1
InChIKeySFKXAULIKBIXMF-WVWNVUKASA-N
XLogP9.08
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.97
LogP ≤ 59.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-[(3S,4R)-2-oxo-3-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-4-tritylsulfanylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?
The IUPAC name of prop-2-enyl 2-[(3S,4R)-2-oxo-3-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-4-tritylsulfanylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate (CID 56614977) is prop-2-enyl 2-[(3S,4R)-2-oxo-3-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-4-tritylsulfanylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate.
What is the SMILES notation for prop-2-enyl 2-[(3S,4R)-2-oxo-3-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-4-tritylsulfanylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?
The canonical SMILES for prop-2-enyl 2-[(3S,4R)-2-oxo-3-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-4-tritylsulfanylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate is C=CCOC(=O)O[C@H](C)[C@H]1C(=O)N(C(C(=O)OCC=C)=P(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H]1SC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of prop-2-enyl 2-[(3S,4R)-2-oxo-3-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-4-tritylsulfanylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?
The InChIKey is SFKXAULIKBIXMF-WVWNVUKASA-N. The full InChI is InChI=1S/C51H46NO6PS/c1-4-36-56-49(54)47(59(42-30-18-9-19-31-42,43-32-20-10-21-33-43)44-34-22-11-23-35-44)52-46(53)45(38(3)58-50(55)57-37-5-2)48(52)60-51(39-24-12-6-13-25-39,40-26-14-7-15-27-40)41-28-16-8-17-29-41/h4-35,38,45,48H,1-2,36-37H2,3H3/t38-,45+,48-/m1/s1.
What are the key properties of prop-2-enyl 2-[(3S,4R)-2-oxo-3-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-4-tritylsulfanylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?
prop-2-enyl 2-[(3S,4R)-2-oxo-3-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-4-tritylsulfanylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate has a molecular weight of 831.97 g/mol, XLogP of 9.08, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-[(3S,4R)-2-oxo-3-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-4-tritylsulfanylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate is sourced from PubChem (CID 56614977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).