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

C31H33NO5 — CID 11340990

IUPAC(4S)-4-[[(2S,4R,5R)-2-methyl-4-(trityloxymethyl)-1,3-dioxan-5-yl]oxy]-3-propan-2-ylideneazetidin-2-one
SMILESCC(C)=C1C(=O)N[C@H]1O[C@@H]1CO[C@H](C)O[C@@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H33NO5/c1-21(2)28-29(33)32-30(28)37-26-19-34-22(3)36-27(26)20-35-31(23-13-7-4-8-14-23,24-15-9-5-10-16-24)25-17-11-6-12-18-25/h4-18,22,26-27,30H,19-20H2,1-3H3,(H,32,33)/t22-,26+,27+,30-/m0/s1
InChIKeyVGBMORDKXFZQBX-JDFWKDIJSA-N
MW499.61 g/mol
LogP4.93
Rot. Bonds8

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

(4S)-4-[[(2S,4R,5R)-2-methyl-4-(trityloxymethyl)-1,3-dioxan-5-yl]oxy]-3-propan-2-ylideneazetidin-2-one (PubChem CID 11340990) has the molecular formula C31H33NO5 and a molecular weight of 499.61 g/mol. Its IUPAC name is (4S)-4-[[(2S,4R,5R)-2-methyl-4-(trityloxymethyl)-1,3-dioxan-5-yl]oxy]-3-propan-2-ylideneazetidin-2-one.

Molecular Properties

Compound Name(4S)-4-[[(2S,4R,5R)-2-methyl-4-(trityloxymethyl)-1,3-dioxan-5-yl]oxy]-3-propan-2-ylideneazetidin-2-one
PubChem CID11340990
Molecular FormulaC31H33NO5
Molecular Weight499.61 g/mol
Exact Mass499.24
IUPAC Name(4S)-4-[[(2S,4R,5R)-2-methyl-4-(trityloxymethyl)-1,3-dioxan-5-yl]oxy]-3-propan-2-ylideneazetidin-2-one
SMILESCC(C)=C1C(=O)N[C@H]1O[C@@H]1CO[C@H](C)O[C@@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H33NO5/c1-21(2)28-29(33)32-30(28)37-26-19-34-22(3)36-27(26)20-35-31(23-13-7-4-8-14-23,24-15-9-5-10-16-24)25-17-11-6-12-18-25/h4-18,22,26-27,30H,19-20H2,1-3H3,(H,32,33)/t22-,26+,27+,30-/m0/s1
InChIKeyVGBMORDKXFZQBX-JDFWKDIJSA-N
XLogP4.93
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.61
LogP ≤ 54.93
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'}

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Related Compounds

(4R)-4-[[(4R,5S)-2-phenyl-4-(trityloxymethyl)-1,3-dioxan-5-yl]oxy]-3-propan-2-ylideneazetidin-2-one
CID 102214997
(4S)-4-[[(4R,5S)-2-phenyl-4-(trityloxymethyl)-1,3-dioxan-5-yl]oxy]-3-propan-2-ylideneazetidin-2-one
CID 102214995
(2R,4S)-2-methyl-4-(trityloxymethyl)-1,3-dioxan-5-one
CID 102066270
[(2R,3S,4S,5R,6S)-4,5,6-triacetyloxy-2-(trityloxymethyl)oxan-3-yl] acetate
CID 12897868
[(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
[(2S,3R,4R,5S,6S)-4,5-diacetyloxy-6-methoxy-2-(trityloxymethyl)oxan-3-yl] acetate
CID 92853375
[(2R,3S,4R,5S,6S)-4,5-diacetyloxy-6-methoxy-2-(trityloxymethyl)oxan-3-yl] acetate
CID 171395870
(3S,4S,5S)-3,4-dimethyl-5-(trityloxymethyl)oxolan-2-one
CID 11632443
(3S,4R,5R)-3,4-dimethyl-5-(trityloxymethyl)oxolan-2-one
CID 10949057

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S,4R,5R)-2-methyl-4-(trityloxymethyl)-1,3-dioxan-5-yl]oxy]-3-propan-2-ylideneazetidin-2-one?
The IUPAC name of (4S)-4-[[(2S,4R,5R)-2-methyl-4-(trityloxymethyl)-1,3-dioxan-5-yl]oxy]-3-propan-2-ylideneazetidin-2-one (CID 11340990) is (4S)-4-[[(2S,4R,5R)-2-methyl-4-(trityloxymethyl)-1,3-dioxan-5-yl]oxy]-3-propan-2-ylideneazetidin-2-one.
What is the SMILES notation for (4S)-4-[[(2S,4R,5R)-2-methyl-4-(trityloxymethyl)-1,3-dioxan-5-yl]oxy]-3-propan-2-ylideneazetidin-2-one?
The canonical SMILES for (4S)-4-[[(2S,4R,5R)-2-methyl-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]1CO[C@H](C)O[C@@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (4S)-4-[[(2S,4R,5R)-2-methyl-4-(trityloxymethyl)-1,3-dioxan-5-yl]oxy]-3-propan-2-ylideneazetidin-2-one?
The InChIKey is VGBMORDKXFZQBX-JDFWKDIJSA-N. The full InChI is InChI=1S/C31H33NO5/c1-21(2)28-29(33)32-30(28)37-26-19-34-22(3)36-27(26)20-35-31(23-13-7-4-8-14-23,24-15-9-5-10-16-24)25-17-11-6-12-18-25/h4-18,22,26-27,30H,19-20H2,1-3H3,(H,32,33)/t22-,26+,27+,30-/m0/s1.
What are the key properties of (4S)-4-[[(2S,4R,5R)-2-methyl-4-(trityloxymethyl)-1,3-dioxan-5-yl]oxy]-3-propan-2-ylideneazetidin-2-one?
(4S)-4-[[(2S,4R,5R)-2-methyl-4-(trityloxymethyl)-1,3-dioxan-5-yl]oxy]-3-propan-2-ylideneazetidin-2-one has a molecular weight of 499.61 g/mol, XLogP of 4.93, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[(2S,4R,5R)-2-methyl-4-(trityloxymethyl)-1,3-dioxan-5-yl]oxy]-3-propan-2-ylideneazetidin-2-one is sourced from PubChem (CID 11340990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).