[(3R,4R,5R)-2-acetyloxy-5-[(1R)-1-azido-2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-phenylmethoxyoxolan-3-yl] acetate

C33H39N3O7Si — CID 101108425

IUPAC[(3R,4R,5R)-2-acetyloxy-5-[(1R)-1-azido-2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-phenylmethoxyoxolan-3-yl] acetate
SMILESCC(=O)OC1O[C@H]([C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)N=[N+]=[N-])[C@@H](OCc2ccccc2)[C@H]1OC(C)=O
InChIInChI=1S/C33H39N3O7Si/c1-23(37)41-31-30(39-21-25-15-9-6-10-16-25)29(43-32(31)42-24(2)38)28(35-36-34)22-40-44(33(3,4)5,26-17-11-7-12-18-26)27-19-13-8-14-20-27/h6-20,28-32H,21-22H2,1-5H3/t28-,29-,30-,31-,32?/m1/s1
InChIKeyQVJLXJBBZIXOJW-FTTFCUNYSA-N
MW617.78 g/mol
LogP5.05
Rot. Bonds12

About [(3R,4R,5R)-2-acetyloxy-5-[(1R)-1-azido-2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-phenylmethoxyoxolan-3-yl] acetate

[(3R,4R,5R)-2-acetyloxy-5-[(1R)-1-azido-2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-phenylmethoxyoxolan-3-yl] acetate (PubChem CID 101108425) has the molecular formula C33H39N3O7Si and a molecular weight of 617.78 g/mol. Its IUPAC name is [(3R,4R,5R)-2-acetyloxy-5-[(1R)-1-azido-2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-phenylmethoxyoxolan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4R,5R)-2-acetyloxy-5-[(1R)-1-azido-2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-phenylmethoxyoxolan-3-yl] acetate
PubChem CID101108425
Molecular FormulaC33H39N3O7Si
Molecular Weight617.78 g/mol
Exact Mass617.26
IUPAC Name[(3R,4R,5R)-2-acetyloxy-5-[(1R)-1-azido-2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-phenylmethoxyoxolan-3-yl] acetate
SMILESCC(=O)OC1O[C@H]([C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)N=[N+]=[N-])[C@@H](OCc2ccccc2)[C@H]1OC(C)=O
InChIInChI=1S/C33H39N3O7Si/c1-23(37)41-31-30(39-21-25-15-9-6-10-16-25)29(43-32(31)42-24(2)38)28(35-36-34)22-40-44(33(3,4)5,26-17-11-7-12-18-26)27-19-13-8-14-20-27/h6-20,28-32H,21-22H2,1-5H3/t28-,29-,30-,31-,32?/m1/s1
InChIKeyQVJLXJBBZIXOJW-FTTFCUNYSA-N
XLogP5.05
TPSA129.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.78
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

[(2S,3R,4S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-iodo-4,5-bis(phenylmethoxy)oxan-2-yl] acetate
CID 101363384
methyl (2R)-2-[(4S,5R)-5-[(1S)-1-azido-2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]acetate
CID 11007550
1-[(2R,3R,4S,5R)-5-[(1R)-1-azido-2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-hydroxy-4-phenylmethoxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 10532186
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3S,4R,5R,6S)-5-azido-6-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 101206595
[(2R,3S,5S)-2-[(1R)-1-azido-2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 10745753
[(3R,4R,5S)-2-acetyloxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-ethynyloxolan-3-yl] acetate
CID 140772716
[(2R,3S,4R,5R,6R)-2,6-diacetyloxy-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 11754556
[(3S,4S,6S)-3,6-diacetyloxy-4-azido-5-phenylmethoxyoxan-2-yl]methyl acetate;[(3S,4S,6R)-3,6-diacetyloxy-4-azido-5-phenylmethoxyoxan-2-yl]methyl acetate
CID 158836513
[(2R,3R,4S,5R,6R)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl] acetate
CID 46894843
[(2S,3R,5R)-4-acetyloxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 58592657
(2R,3S,4R,5R,6S)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-4-phenylmethoxyoxan-3-ol
CID 52918394
(3R,4R,5R)-5-[(1R)-1-azido-2-phenylmethoxyethyl]-2-methoxy-4-phenylmethoxyoxolan-3-ol
CID 54148299

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5R)-2-acetyloxy-5-[(1R)-1-azido-2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-phenylmethoxyoxolan-3-yl] acetate?
The IUPAC name of [(3R,4R,5R)-2-acetyloxy-5-[(1R)-1-azido-2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-phenylmethoxyoxolan-3-yl] acetate (CID 101108425) is [(3R,4R,5R)-2-acetyloxy-5-[(1R)-1-azido-2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-phenylmethoxyoxolan-3-yl] acetate.
What is the SMILES notation for [(3R,4R,5R)-2-acetyloxy-5-[(1R)-1-azido-2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-phenylmethoxyoxolan-3-yl] acetate?
The canonical SMILES for [(3R,4R,5R)-2-acetyloxy-5-[(1R)-1-azido-2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-phenylmethoxyoxolan-3-yl] acetate is CC(=O)OC1O[C@H]([C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)N=[N+]=[N-])[C@@H](OCc2ccccc2)[C@H]1OC(C)=O.
What is the InChIKey of [(3R,4R,5R)-2-acetyloxy-5-[(1R)-1-azido-2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-phenylmethoxyoxolan-3-yl] acetate?
The InChIKey is QVJLXJBBZIXOJW-FTTFCUNYSA-N. The full InChI is InChI=1S/C33H39N3O7Si/c1-23(37)41-31-30(39-21-25-15-9-6-10-16-25)29(43-32(31)42-24(2)38)28(35-36-34)22-40-44(33(3,4)5,26-17-11-7-12-18-26)27-19-13-8-14-20-27/h6-20,28-32H,21-22H2,1-5H3/t28-,29-,30-,31-,32?/m1/s1.
What are the key properties of [(3R,4R,5R)-2-acetyloxy-5-[(1R)-1-azido-2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-phenylmethoxyoxolan-3-yl] acetate?
[(3R,4R,5R)-2-acetyloxy-5-[(1R)-1-azido-2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-phenylmethoxyoxolan-3-yl] acetate has a molecular weight of 617.78 g/mol, XLogP of 5.05, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5R)-2-acetyloxy-5-[(1R)-1-azido-2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-phenylmethoxyoxolan-3-yl] acetate is sourced from PubChem (CID 101108425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).