(3R,4R,5R)-5-[(1R)-1-azido-2-phenylmethoxyethyl]-2-methoxy-4-phenylmethoxyoxolan-3-ol

C21H25N3O5 — CID 54148299

IUPAC(3R,4R,5R)-5-[(1R)-1-azido-2-phenylmethoxyethyl]-2-methoxy-4-phenylmethoxyoxolan-3-ol
SMILESCOC1O[C@H]([C@@H](COCc2ccccc2)N=[N+]=[N-])[C@H](OCc2ccccc2)[C@H]1O
InChIInChI=1S/C21H25N3O5/c1-26-21-18(25)20(28-13-16-10-6-3-7-11-16)19(29-21)17(23-24-22)14-27-12-15-8-4-2-5-9-15/h2-11,17-21,25H,12-14H2,1H3/t17-,18-,19-,20-,21?/m1/s1
InChIKeyOFXVXQBLKGRQQS-CVNCVKFOSA-N
MW399.45 g/mol
LogP3.20
Rot. Bonds10

About (3R,4R,5R)-5-[(1R)-1-azido-2-phenylmethoxyethyl]-2-methoxy-4-phenylmethoxyoxolan-3-ol

(3R,4R,5R)-5-[(1R)-1-azido-2-phenylmethoxyethyl]-2-methoxy-4-phenylmethoxyoxolan-3-ol (PubChem CID 54148299) has the molecular formula C21H25N3O5 and a molecular weight of 399.45 g/mol. Its IUPAC name is (3R,4R,5R)-5-[(1R)-1-azido-2-phenylmethoxyethyl]-2-methoxy-4-phenylmethoxyoxolan-3-ol.

Molecular Properties

Compound Name(3R,4R,5R)-5-[(1R)-1-azido-2-phenylmethoxyethyl]-2-methoxy-4-phenylmethoxyoxolan-3-ol
PubChem CID54148299
Molecular FormulaC21H25N3O5
Molecular Weight399.45 g/mol
Exact Mass399.18
IUPAC Name(3R,4R,5R)-5-[(1R)-1-azido-2-phenylmethoxyethyl]-2-methoxy-4-phenylmethoxyoxolan-3-ol
SMILESCOC1O[C@H]([C@@H](COCc2ccccc2)N=[N+]=[N-])[C@H](OCc2ccccc2)[C@H]1O
InChIInChI=1S/C21H25N3O5/c1-26-21-18(25)20(28-13-16-10-6-3-7-11-16)19(29-21)17(23-24-22)14-27-12-15-8-4-2-5-9-15/h2-11,17-21,25H,12-14H2,1H3/t17-,18-,19-,20-,21?/m1/s1
InChIKeyOFXVXQBLKGRQQS-CVNCVKFOSA-N
XLogP3.20
TPSA105.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.20
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

(2R,3R,4R,5R)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-2-methoxy-4-phenylmethoxyoxolan-3-ol
CID 15613132
(3R,4R,5R)-5-[(1S)-1-azido-2-phenylmethoxyethyl]-3-hydroxy-4-phenylmethoxyoxolan-2-one
CID 71485794
(3S,4R,5S)-5-[(1S)-1-azido-2-phenylmethoxyethyl]-3-hydroxy-4-phenylmethoxyoxolan-2-one
CID 71486201
(2S,3R,4R,5R)-5-[(1R)-2-azido-1-methoxyethyl]-2-ethoxy-4-phenylmethoxyoxolan-3-ol
CID 22816407
(3R,4R,5S)-2-methoxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-ol
CID 11267933
(2S,3R,4R,5R)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-2,4-bis(phenylmethoxy)oxolan-3-ol
CID 102374527
(3R,4R,6R)-5-azido-6-methoxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-ol
CID 59621111
(2S,4R,5R)-5-(1-azidoethyl)-2-methyl-4-phenylmethoxyoxolan-3-ol
CID 54266414
(2S,3R,4R,5R)-5-(hydroxymethyl)-2-methoxy-4-phenylmethoxyoxolan-3-ol
CID 10800923
(2R,3R,4R,5S,6R)-2-methoxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxane-3,4-diol
CID 102496220
[(3R,4R,5R)-5-[(1R)-1-azido-2-phenylmethoxyethyl]-2-oxo-4-phenylmethoxyoxolan-3-yl] methanesulfonate
CID 71486342
(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-methoxy-4-phenylmethoxyoxane-3,5-diol
CID 10379133

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R)-5-[(1R)-1-azido-2-phenylmethoxyethyl]-2-methoxy-4-phenylmethoxyoxolan-3-ol?
The IUPAC name of (3R,4R,5R)-5-[(1R)-1-azido-2-phenylmethoxyethyl]-2-methoxy-4-phenylmethoxyoxolan-3-ol (CID 54148299) is (3R,4R,5R)-5-[(1R)-1-azido-2-phenylmethoxyethyl]-2-methoxy-4-phenylmethoxyoxolan-3-ol.
What is the SMILES notation for (3R,4R,5R)-5-[(1R)-1-azido-2-phenylmethoxyethyl]-2-methoxy-4-phenylmethoxyoxolan-3-ol?
The canonical SMILES for (3R,4R,5R)-5-[(1R)-1-azido-2-phenylmethoxyethyl]-2-methoxy-4-phenylmethoxyoxolan-3-ol is COC1O[C@H]([C@@H](COCc2ccccc2)N=[N+]=[N-])[C@H](OCc2ccccc2)[C@H]1O.
What is the InChIKey of (3R,4R,5R)-5-[(1R)-1-azido-2-phenylmethoxyethyl]-2-methoxy-4-phenylmethoxyoxolan-3-ol?
The InChIKey is OFXVXQBLKGRQQS-CVNCVKFOSA-N. The full InChI is InChI=1S/C21H25N3O5/c1-26-21-18(25)20(28-13-16-10-6-3-7-11-16)19(29-21)17(23-24-22)14-27-12-15-8-4-2-5-9-15/h2-11,17-21,25H,12-14H2,1H3/t17-,18-,19-,20-,21?/m1/s1.
What are the key properties of (3R,4R,5R)-5-[(1R)-1-azido-2-phenylmethoxyethyl]-2-methoxy-4-phenylmethoxyoxolan-3-ol?
(3R,4R,5R)-5-[(1R)-1-azido-2-phenylmethoxyethyl]-2-methoxy-4-phenylmethoxyoxolan-3-ol has a molecular weight of 399.45 g/mol, XLogP of 3.20, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R)-5-[(1R)-1-azido-2-phenylmethoxyethyl]-2-methoxy-4-phenylmethoxyoxolan-3-ol is sourced from PubChem (CID 54148299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).