(2S,3R,4R,5R)-5-[(1R)-2-azido-1-methoxyethyl]-2-ethoxy-4-phenylmethoxyoxolan-3-ol

C16H23N3O5 — CID 22816407

IUPAC(2S,3R,4R,5R)-5-[(1R)-2-azido-1-methoxyethyl]-2-ethoxy-4-phenylmethoxyoxolan-3-ol
SMILESCCO[C@H]1O[C@H]([C@@H](CN=[N+]=[N-])OC)[C@H](OCc2ccccc2)[C@H]1O
InChIInChI=1S/C16H23N3O5/c1-3-22-16-13(20)15(23-10-11-7-5-4-6-8-11)14(24-16)12(21-2)9-18-19-17/h4-8,12-16,20H,3,9-10H2,1-2H3/t12-,13-,14-,15-,16+/m1/s1
InChIKeyXCHPVAASELNLDD-QCODTGAPSA-N
MW337.38 g/mol
LogP2.02
Rot. Bonds9

About (2S,3R,4R,5R)-5-[(1R)-2-azido-1-methoxyethyl]-2-ethoxy-4-phenylmethoxyoxolan-3-ol

(2S,3R,4R,5R)-5-[(1R)-2-azido-1-methoxyethyl]-2-ethoxy-4-phenylmethoxyoxolan-3-ol (PubChem CID 22816407) has the molecular formula C16H23N3O5 and a molecular weight of 337.38 g/mol. Its IUPAC name is (2S,3R,4R,5R)-5-[(1R)-2-azido-1-methoxyethyl]-2-ethoxy-4-phenylmethoxyoxolan-3-ol.

Molecular Properties

Compound Name(2S,3R,4R,5R)-5-[(1R)-2-azido-1-methoxyethyl]-2-ethoxy-4-phenylmethoxyoxolan-3-ol
PubChem CID22816407
Molecular FormulaC16H23N3O5
Molecular Weight337.38 g/mol
Exact Mass337.16
IUPAC Name(2S,3R,4R,5R)-5-[(1R)-2-azido-1-methoxyethyl]-2-ethoxy-4-phenylmethoxyoxolan-3-ol
SMILESCCO[C@H]1O[C@H]([C@@H](CN=[N+]=[N-])OC)[C@H](OCc2ccccc2)[C@H]1O
InChIInChI=1S/C16H23N3O5/c1-3-22-16-13(20)15(23-10-11-7-5-4-6-8-11)14(24-16)12(21-2)9-18-19-17/h4-8,12-16,20H,3,9-10H2,1-2H3/t12-,13-,14-,15-,16+/m1/s1
InChIKeyXCHPVAASELNLDD-QCODTGAPSA-N
XLogP2.02
TPSA105.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 52.02
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-[(1R)-1-azido-2-phenylmethoxyethyl]-2-methoxy-4-phenylmethoxyoxolan-3-ol
CID 54148299
[(2S,3R,4R,5R)-5-[(1R)-2-azido-1-phenylmethoxyethyl]-2-methoxy-4-phenylmethoxyoxolan-3-yl]oxy-trimethylsilane
CID 71482339
(2R,3R,4R,5R)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-2-methoxy-4-phenylmethoxyoxolan-3-ol
CID 15613132
(2S,4R,5R)-5-(1-azidoethyl)-2-methyl-4-phenylmethoxyoxolan-3-ol
CID 54266414
(2S,3R,4R,5R)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-2,4-bis(phenylmethoxy)oxolan-3-ol
CID 102374527
2-(azidomethyl)-6-methyl-4,5-bis(phenylmethoxy)oxan-3-ol
CID 3702907
(4R,5S)-5-azido-2-ethyl-6-methoxy-4-phenylmethoxyoxan-3-ol
CID 70920316
(2S,3R,4R,5R)-5-(hydroxymethyl)-2-methoxy-4-phenylmethoxyoxolan-3-ol
CID 10800923
(2R,3S,4R,5R,6S)-5-azido-2-(hydroxymethyl)-6-methoxy-4-phenylmethoxyoxan-3-ol
CID 52918421
(2R,3R,4S,5R,6S)-4-[[2-(azidomethyl)phenyl]methoxy]-2-(hydroxymethyl)-6-methoxy-5-phenylmethoxyoxan-3-ol
CID 59052221
(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-methoxy-4-phenylmethoxyoxane-3,5-diol
CID 10379133
(3R,4R,5R)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-2-(1,1,2,2,2-pentadeuterioethoxy)-4-phenylmethoxyoxolan-3-ol
CID 169447574

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R)-5-[(1R)-2-azido-1-methoxyethyl]-2-ethoxy-4-phenylmethoxyoxolan-3-ol?
The IUPAC name of (2S,3R,4R,5R)-5-[(1R)-2-azido-1-methoxyethyl]-2-ethoxy-4-phenylmethoxyoxolan-3-ol (CID 22816407) is (2S,3R,4R,5R)-5-[(1R)-2-azido-1-methoxyethyl]-2-ethoxy-4-phenylmethoxyoxolan-3-ol.
What is the SMILES notation for (2S,3R,4R,5R)-5-[(1R)-2-azido-1-methoxyethyl]-2-ethoxy-4-phenylmethoxyoxolan-3-ol?
The canonical SMILES for (2S,3R,4R,5R)-5-[(1R)-2-azido-1-methoxyethyl]-2-ethoxy-4-phenylmethoxyoxolan-3-ol is CCO[C@H]1O[C@H]([C@@H](CN=[N+]=[N-])OC)[C@H](OCc2ccccc2)[C@H]1O.
What is the InChIKey of (2S,3R,4R,5R)-5-[(1R)-2-azido-1-methoxyethyl]-2-ethoxy-4-phenylmethoxyoxolan-3-ol?
The InChIKey is XCHPVAASELNLDD-QCODTGAPSA-N. The full InChI is InChI=1S/C16H23N3O5/c1-3-22-16-13(20)15(23-10-11-7-5-4-6-8-11)14(24-16)12(21-2)9-18-19-17/h4-8,12-16,20H,3,9-10H2,1-2H3/t12-,13-,14-,15-,16+/m1/s1.
What are the key properties of (2S,3R,4R,5R)-5-[(1R)-2-azido-1-methoxyethyl]-2-ethoxy-4-phenylmethoxyoxolan-3-ol?
(2S,3R,4R,5R)-5-[(1R)-2-azido-1-methoxyethyl]-2-ethoxy-4-phenylmethoxyoxolan-3-ol has a molecular weight of 337.38 g/mol, XLogP of 2.02, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5R)-5-[(1R)-2-azido-1-methoxyethyl]-2-ethoxy-4-phenylmethoxyoxolan-3-ol is sourced from PubChem (CID 22816407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).