(4R)-4-[[(4R,5S)-2-phenyl-4-(trityloxymethyl)-1,3-dioxan-5-yl]oxy]-3-propan-2-ylideneazetidin-2-one

C36H35NO5 — CID 102214997

IUPAC(4R)-4-[[(4R,5S)-2-phenyl-4-(trityloxymethyl)-1,3-dioxan-5-yl]oxy]-3-propan-2-ylideneazetidin-2-one
SMILESCC(C)=C1C(=O)N[C@@H]1O[C@H]1COC(c2ccccc2)O[C@@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H35NO5/c1-25(2)32-33(38)37-34(32)41-30-23-39-35(26-15-7-3-8-16-26)42-31(30)24-40-36(27-17-9-4-10-18-27,28-19-11-5-12-20-28)29-21-13-6-14-22-29/h3-22,30-31,34-35H,23-24H2,1-2H3,(H,37,38)/t30-,31+,34+,35?/m0/s1
InChIKeyLFQIJIBEAWPZTR-ZIOMTKIJSA-N
MW561.68 g/mol
LogP6.29
Rot. Bonds9

About (4R)-4-[[(4R,5S)-2-phenyl-4-(trityloxymethyl)-1,3-dioxan-5-yl]oxy]-3-propan-2-ylideneazetidin-2-one

(4R)-4-[[(4R,5S)-2-phenyl-4-(trityloxymethyl)-1,3-dioxan-5-yl]oxy]-3-propan-2-ylideneazetidin-2-one (PubChem CID 102214997) has the molecular formula C36H35NO5 and a molecular weight of 561.68 g/mol. Its IUPAC name is (4R)-4-[[(4R,5S)-2-phenyl-4-(trityloxymethyl)-1,3-dioxan-5-yl]oxy]-3-propan-2-ylideneazetidin-2-one.

Molecular Properties

Compound Name(4R)-4-[[(4R,5S)-2-phenyl-4-(trityloxymethyl)-1,3-dioxan-5-yl]oxy]-3-propan-2-ylideneazetidin-2-one
PubChem CID102214997
Molecular FormulaC36H35NO5
Molecular Weight561.68 g/mol
Exact Mass561.25
IUPAC Name(4R)-4-[[(4R,5S)-2-phenyl-4-(trityloxymethyl)-1,3-dioxan-5-yl]oxy]-3-propan-2-ylideneazetidin-2-one
SMILESCC(C)=C1C(=O)N[C@@H]1O[C@H]1COC(c2ccccc2)O[C@@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H35NO5/c1-25(2)32-33(38)37-34(32)41-30-23-39-35(26-15-7-3-8-16-26)42-31(30)24-40-36(27-17-9-4-10-18-27,28-19-11-5-12-20-28)29-21-13-6-14-22-29/h3-22,30-31,34-35H,23-24H2,1-2H3,(H,37,38)/t30-,31+,34+,35?/m0/s1
InChIKeyLFQIJIBEAWPZTR-ZIOMTKIJSA-N
XLogP6.29
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.68
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze (4R)-4-[[(4R,5S)-2-phenyl-4-(trityloxymethyl)-1,3-dioxan-5-yl]oxy]-3-propan-2-ylideneazetidin-2-one with MolForge

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Related Compounds

(4S)-4-[[(4R,5S)-2-phenyl-4-(trityloxymethyl)-1,3-dioxan-5-yl]oxy]-3-propan-2-ylideneazetidin-2-one
CID 102214995
(4S)-4-[[(2S,4R,5R)-2-methyl-4-(trityloxymethyl)-1,3-dioxan-5-yl]oxy]-3-propan-2-ylideneazetidin-2-one
CID 11340990
(4S,5R)-2-phenyl-4-(2-trityloxyethyl)-1,3-dioxan-5-ol
CID 16754653
[(2R,3S,4S,5R,6S)-4,5,6-triacetyloxy-2-(trityloxymethyl)oxan-3-yl] acetate
CID 12897868
2-phenyl-3-(trityloxymethyl)oxirane
CID 23443485
[(2R,3S)-5-acetyloxy-2-(trityloxymethyl)oxolan-3-yl] acetate
CID 102461653
[(3R,6R)-4,5-diacetyloxy-6-hydroxy-2-(trityloxymethyl)oxan-3-yl] acetate
CID 171123435
2-(trityloxymethyl)oxane-3,4,5-triol
CID 73104798
(2S,3R,4R)-2-(trityloxymethyl)oxolane-3,4-diol
CID 101240446
[(4S,5R)-4-ethyl-2-phenyl-1,3-dioxan-5-yl] hydrogen sulfate
CID 89332534
[(2R,4S,5R)-2-phenyl-5-triethylsilyloxy-1,3-dioxan-4-yl]methanol
CID 102054254
[(2S,3R,4R,5S,6S)-4,5-diacetyloxy-6-methoxy-2-(trityloxymethyl)oxan-3-yl] acetate
CID 92853375

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[[(4R,5S)-2-phenyl-4-(trityloxymethyl)-1,3-dioxan-5-yl]oxy]-3-propan-2-ylideneazetidin-2-one?
The IUPAC name of (4R)-4-[[(4R,5S)-2-phenyl-4-(trityloxymethyl)-1,3-dioxan-5-yl]oxy]-3-propan-2-ylideneazetidin-2-one (CID 102214997) is (4R)-4-[[(4R,5S)-2-phenyl-4-(trityloxymethyl)-1,3-dioxan-5-yl]oxy]-3-propan-2-ylideneazetidin-2-one.
What is the SMILES notation for (4R)-4-[[(4R,5S)-2-phenyl-4-(trityloxymethyl)-1,3-dioxan-5-yl]oxy]-3-propan-2-ylideneazetidin-2-one?
The canonical SMILES for (4R)-4-[[(4R,5S)-2-phenyl-4-(trityloxymethyl)-1,3-dioxan-5-yl]oxy]-3-propan-2-ylideneazetidin-2-one is CC(C)=C1C(=O)N[C@@H]1O[C@H]1COC(c2ccccc2)O[C@@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (4R)-4-[[(4R,5S)-2-phenyl-4-(trityloxymethyl)-1,3-dioxan-5-yl]oxy]-3-propan-2-ylideneazetidin-2-one?
The InChIKey is LFQIJIBEAWPZTR-ZIOMTKIJSA-N. The full InChI is InChI=1S/C36H35NO5/c1-25(2)32-33(38)37-34(32)41-30-23-39-35(26-15-7-3-8-16-26)42-31(30)24-40-36(27-17-9-4-10-18-27,28-19-11-5-12-20-28)29-21-13-6-14-22-29/h3-22,30-31,34-35H,23-24H2,1-2H3,(H,37,38)/t30-,31+,34+,35?/m0/s1.
What are the key properties of (4R)-4-[[(4R,5S)-2-phenyl-4-(trityloxymethyl)-1,3-dioxan-5-yl]oxy]-3-propan-2-ylideneazetidin-2-one?
(4R)-4-[[(4R,5S)-2-phenyl-4-(trityloxymethyl)-1,3-dioxan-5-yl]oxy]-3-propan-2-ylideneazetidin-2-one has a molecular weight of 561.68 g/mol, XLogP of 6.29, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[[(4R,5S)-2-phenyl-4-(trityloxymethyl)-1,3-dioxan-5-yl]oxy]-3-propan-2-ylideneazetidin-2-one is sourced from PubChem (CID 102214997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).