(3S,4R,5S)-5-[(1S)-1-azido-2-phenylmethoxyethyl]-3-hydroxy-4-phenylmethoxyoxolan-2-one

C20H21N3O5 — CID 71486201

IUPAC(3S,4R,5S)-5-[(1S)-1-azido-2-phenylmethoxyethyl]-3-hydroxy-4-phenylmethoxyoxolan-2-one
SMILES[N-]=[N+]=N[C@@H](COCc1ccccc1)[C@@H]1OC(=O)[C@@H](O)[C@H]1OCc1ccccc1
InChIInChI=1S/C20H21N3O5/c21-23-22-16(13-26-11-14-7-3-1-4-8-14)18-19(17(24)20(25)28-18)27-12-15-9-5-2-6-10-15/h1-10,16-19,24H,11-13H2/t16-,17-,18-,19+/m0/s1
InChIKeyNONHJUCMCWXKTR-CADBVGFASA-N
MW383.40 g/mol
LogP2.75
Rot. Bonds9

About (3S,4R,5S)-5-[(1S)-1-azido-2-phenylmethoxyethyl]-3-hydroxy-4-phenylmethoxyoxolan-2-one

(3S,4R,5S)-5-[(1S)-1-azido-2-phenylmethoxyethyl]-3-hydroxy-4-phenylmethoxyoxolan-2-one (PubChem CID 71486201) has the molecular formula C20H21N3O5 and a molecular weight of 383.40 g/mol. Its IUPAC name is (3S,4R,5S)-5-[(1S)-1-azido-2-phenylmethoxyethyl]-3-hydroxy-4-phenylmethoxyoxolan-2-one.

Molecular Properties

Compound Name(3S,4R,5S)-5-[(1S)-1-azido-2-phenylmethoxyethyl]-3-hydroxy-4-phenylmethoxyoxolan-2-one
PubChem CID71486201
Molecular FormulaC20H21N3O5
Molecular Weight383.40 g/mol
Exact Mass383.15
IUPAC Name(3S,4R,5S)-5-[(1S)-1-azido-2-phenylmethoxyethyl]-3-hydroxy-4-phenylmethoxyoxolan-2-one
SMILES[N-]=[N+]=N[C@@H](COCc1ccccc1)[C@@H]1OC(=O)[C@@H](O)[C@H]1OCc1ccccc1
InChIInChI=1S/C20H21N3O5/c21-23-22-16(13-26-11-14-7-3-1-4-8-14)18-19(17(24)20(25)28-18)27-12-15-9-5-2-6-10-15/h1-10,16-19,24H,11-13H2/t16-,17-,18-,19+/m0/s1
InChIKeyNONHJUCMCWXKTR-CADBVGFASA-N
XLogP2.75
TPSA113.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(3R,4R,5R)-5-[(1S)-1-azido-2-phenylmethoxyethyl]-3-hydroxy-4-phenylmethoxyoxolan-2-one
CID 71485794
[(3R,4R,5R)-5-[(1R)-1-azido-2-phenylmethoxyethyl]-2-oxo-4-phenylmethoxyoxolan-3-yl] methanesulfonate
CID 71486342
(3R,4R,5R)-5-[(1R)-1-azido-2-phenylmethoxyethyl]-2-methoxy-4-phenylmethoxyoxolan-3-ol
CID 54148299
(3S,4S,5R)-3,4-dihydroxy-5-[(1S)-1-hydroxy-2-phenylmethoxyethyl]oxolan-2-one
CID 102207627
(2R,4S,5R)-4-[(1R,2R)-2-azido-1-hydroxy-3-phenylmethoxypropyl]-2-phenyl-1,3-dioxan-5-ol
CID 11494738
(3S,4S,5R)-5-[(1S)-1-azidoethyl]-4-butoxy-3-hydroxyoxolan-2-one
CID 126537592
(2S,3S,4R,5R,6R)-2-[(S)-azido(phenyl)methyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 16749076
(2S,4R,5R)-5-(1-azidoethyl)-2-methyl-4-phenylmethoxyoxolan-3-ol
CID 54266414
(2S)-2-azido-3-phenylmethoxypropan-1-ol
CID 10632133
methyl (2S)-2-azido-4-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoate
CID 11125216
(2S,3S,4R,5S,6S)-6-[(1S)-1-azidoethyl]-3,4,5-tris(phenylmethoxy)oxane-2-carboxylic acid
CID 16748968
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

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5S)-5-[(1S)-1-azido-2-phenylmethoxyethyl]-3-hydroxy-4-phenylmethoxyoxolan-2-one?
The IUPAC name of (3S,4R,5S)-5-[(1S)-1-azido-2-phenylmethoxyethyl]-3-hydroxy-4-phenylmethoxyoxolan-2-one (CID 71486201) is (3S,4R,5S)-5-[(1S)-1-azido-2-phenylmethoxyethyl]-3-hydroxy-4-phenylmethoxyoxolan-2-one.
What is the SMILES notation for (3S,4R,5S)-5-[(1S)-1-azido-2-phenylmethoxyethyl]-3-hydroxy-4-phenylmethoxyoxolan-2-one?
The canonical SMILES for (3S,4R,5S)-5-[(1S)-1-azido-2-phenylmethoxyethyl]-3-hydroxy-4-phenylmethoxyoxolan-2-one is [N-]=[N+]=N[C@@H](COCc1ccccc1)[C@@H]1OC(=O)[C@@H](O)[C@H]1OCc1ccccc1.
What is the InChIKey of (3S,4R,5S)-5-[(1S)-1-azido-2-phenylmethoxyethyl]-3-hydroxy-4-phenylmethoxyoxolan-2-one?
The InChIKey is NONHJUCMCWXKTR-CADBVGFASA-N. The full InChI is InChI=1S/C20H21N3O5/c21-23-22-16(13-26-11-14-7-3-1-4-8-14)18-19(17(24)20(25)28-18)27-12-15-9-5-2-6-10-15/h1-10,16-19,24H,11-13H2/t16-,17-,18-,19+/m0/s1.
What are the key properties of (3S,4R,5S)-5-[(1S)-1-azido-2-phenylmethoxyethyl]-3-hydroxy-4-phenylmethoxyoxolan-2-one?
(3S,4R,5S)-5-[(1S)-1-azido-2-phenylmethoxyethyl]-3-hydroxy-4-phenylmethoxyoxolan-2-one has a molecular weight of 383.40 g/mol, XLogP of 2.75, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5S)-5-[(1S)-1-azido-2-phenylmethoxyethyl]-3-hydroxy-4-phenylmethoxyoxolan-2-one is sourced from PubChem (CID 71486201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).