prop-2-enyl 2-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-2-[2-[5-(hydroxymethyl)thiophen-2-yl]-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate

C35H34NO6PS — CID 58844415

IUPACprop-2-enyl 2-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-2-[2-[5-(hydroxymethyl)thiophen-2-yl]-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
SMILESC=CCOC(=O)C(N1C(=O)[C@H]([C@@H](C)O)[C@H]1CC(=O)c1ccc(CO)s1)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H34NO6PS/c1-3-21-42-35(41)34(36-29(32(24(2)38)33(36)40)22-30(39)31-20-19-28(23-37)44-31)43(25-13-7-4-8-14-25,26-15-9-5-10-16-26)27-17-11-6-12-18-27/h3-20,24,29,32,37-38H,1,21-23H2,2H3/t24-,29-,32-/m1/s1
InChIKeyPLSMLYTWNYJQDI-GSVBYQBUSA-N
MW627.70 g/mol
LogP3.87
Rot. Bonds12

About prop-2-enyl 2-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-2-[2-[5-(hydroxymethyl)thiophen-2-yl]-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate

prop-2-enyl 2-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-2-[2-[5-(hydroxymethyl)thiophen-2-yl]-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate (PubChem CID 58844415) has the molecular formula C35H34NO6PS and a molecular weight of 627.70 g/mol. Its IUPAC name is prop-2-enyl 2-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-2-[2-[5-(hydroxymethyl)thiophen-2-yl]-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate.

Molecular Properties

Compound Nameprop-2-enyl 2-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-2-[2-[5-(hydroxymethyl)thiophen-2-yl]-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
PubChem CID58844415
Molecular FormulaC35H34NO6PS
Molecular Weight627.70 g/mol
Exact Mass627.18
IUPAC Nameprop-2-enyl 2-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-2-[2-[5-(hydroxymethyl)thiophen-2-yl]-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
SMILESC=CCOC(=O)C(N1C(=O)[C@H]([C@@H](C)O)[C@H]1CC(=O)c1ccc(CO)s1)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H34NO6PS/c1-3-21-42-35(41)34(36-29(32(24(2)38)33(36)40)22-30(39)31-20-19-28(23-37)44-31)43(25-13-7-4-8-14-25,26-15-9-5-10-16-26)27-17-11-6-12-18-27/h3-20,24,29,32,37-38H,1,21-23H2,2H3/t24-,29-,32-/m1/s1
InChIKeyPLSMLYTWNYJQDI-GSVBYQBUSA-N
XLogP3.87
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.70
LogP ≤ 53.87
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-2-[2-[5-(hydroxymethyl)thiophen-2-yl]-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?
The IUPAC name of prop-2-enyl 2-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-2-[2-[5-(hydroxymethyl)thiophen-2-yl]-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate (CID 58844415) is prop-2-enyl 2-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-2-[2-[5-(hydroxymethyl)thiophen-2-yl]-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate.
What is the SMILES notation for prop-2-enyl 2-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-2-[2-[5-(hydroxymethyl)thiophen-2-yl]-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?
The canonical SMILES for prop-2-enyl 2-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-2-[2-[5-(hydroxymethyl)thiophen-2-yl]-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate is C=CCOC(=O)C(N1C(=O)[C@H]([C@@H](C)O)[C@H]1CC(=O)c1ccc(CO)s1)=P(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of prop-2-enyl 2-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-2-[2-[5-(hydroxymethyl)thiophen-2-yl]-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?
The InChIKey is PLSMLYTWNYJQDI-GSVBYQBUSA-N. The full InChI is InChI=1S/C35H34NO6PS/c1-3-21-42-35(41)34(36-29(32(24(2)38)33(36)40)22-30(39)31-20-19-28(23-37)44-31)43(25-13-7-4-8-14-25,26-15-9-5-10-16-26)27-17-11-6-12-18-27/h3-20,24,29,32,37-38H,1,21-23H2,2H3/t24-,29-,32-/m1/s1.
What are the key properties of prop-2-enyl 2-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-2-[2-[5-(hydroxymethyl)thiophen-2-yl]-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?
prop-2-enyl 2-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-2-[2-[5-(hydroxymethyl)thiophen-2-yl]-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate has a molecular weight of 627.70 g/mol, XLogP of 3.87, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-2-[2-[5-(hydroxymethyl)thiophen-2-yl]-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate is sourced from PubChem (CID 58844415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).