prop-2-enyl 2-[(2R,3S)-3-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-2-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate

C41H39N2O7P — CID 57216800

IUPACprop-2-enyl 2-[(2R,3S)-3-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-2-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
SMILESC=CCOC(=O)C(N1C(=O)[C@@H](CC[C@H]2COC(C)(C)O2)[C@@H]1N1C(=O)c2ccccc2C1=O)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C41H39N2O7P/c1-4-26-48-40(47)39(51(29-16-8-5-9-17-29,30-18-10-6-11-19-30)31-20-12-7-13-21-31)43-35(42-36(44)32-22-14-15-23-33(32)37(42)45)34(38(43)46)25-24-28-27-49-41(2,3)50-28/h4-23,28,34-35H,1,24-27H2,2-3H3/t28-,34-,35+/m0/s1
InChIKeyLBYYLRBFEPDEME-JCXRYELGSA-N
MW702.74 g/mol
LogP4.85
Rot. Bonds11

About prop-2-enyl 2-[(2R,3S)-3-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-2-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate

prop-2-enyl 2-[(2R,3S)-3-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-2-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate (PubChem CID 57216800) has the molecular formula C41H39N2O7P and a molecular weight of 702.74 g/mol. Its IUPAC name is prop-2-enyl 2-[(2R,3S)-3-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-2-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate.

Molecular Properties

Compound Nameprop-2-enyl 2-[(2R,3S)-3-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-2-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
PubChem CID57216800
Molecular FormulaC41H39N2O7P
Molecular Weight702.74 g/mol
Exact Mass702.25
IUPAC Nameprop-2-enyl 2-[(2R,3S)-3-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-2-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
SMILESC=CCOC(=O)C(N1C(=O)[C@@H](CC[C@H]2COC(C)(C)O2)[C@@H]1N1C(=O)c2ccccc2C1=O)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C41H39N2O7P/c1-4-26-48-40(47)39(51(29-16-8-5-9-17-29,30-18-10-6-11-19-30)31-20-12-7-13-21-31)43-35(42-36(44)32-22-14-15-23-33(32)37(42)45)34(38(43)46)25-24-28-27-49-41(2,3)50-28/h4-23,28,34-35H,1,24-27H2,2-3H3/t28-,34-,35+/m0/s1
InChIKeyLBYYLRBFEPDEME-JCXRYELGSA-N
XLogP4.85
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500702.74
LogP ≤ 54.85
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': 'phthalimide', 'substructure': 'N/A'}

Analyze prop-2-enyl 2-[(2R,3S)-3-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-2-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-[(2R,3S)-3-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-2-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?
The IUPAC name of prop-2-enyl 2-[(2R,3S)-3-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-2-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate (CID 57216800) is prop-2-enyl 2-[(2R,3S)-3-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-2-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate.
What is the SMILES notation for prop-2-enyl 2-[(2R,3S)-3-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-2-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?
The canonical SMILES for prop-2-enyl 2-[(2R,3S)-3-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-2-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate is C=CCOC(=O)C(N1C(=O)[C@@H](CC[C@H]2COC(C)(C)O2)[C@@H]1N1C(=O)c2ccccc2C1=O)=P(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of prop-2-enyl 2-[(2R,3S)-3-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-2-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?
The InChIKey is LBYYLRBFEPDEME-JCXRYELGSA-N. The full InChI is InChI=1S/C41H39N2O7P/c1-4-26-48-40(47)39(51(29-16-8-5-9-17-29,30-18-10-6-11-19-30)31-20-12-7-13-21-31)43-35(42-36(44)32-22-14-15-23-33(32)37(42)45)34(38(43)46)25-24-28-27-49-41(2,3)50-28/h4-23,28,34-35H,1,24-27H2,2-3H3/t28-,34-,35+/m0/s1.
What are the key properties of prop-2-enyl 2-[(2R,3S)-3-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-2-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?
prop-2-enyl 2-[(2R,3S)-3-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-2-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate has a molecular weight of 702.74 g/mol, XLogP of 4.85, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-[(2R,3S)-3-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-2-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate is sourced from PubChem (CID 57216800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).