2-[(5S,6S)-5-azido-6-phenylmethoxyoctoxy]oxane

C20H31N3O3 — CID 52916436

IUPAC2-[(5S,6S)-5-azido-6-phenylmethoxyoctoxy]oxane
SMILESCC[C@H](OCc1ccccc1)[C@H](CCCCOC1CCCCO1)N=[N+]=[N-]
InChIInChI=1S/C20H31N3O3/c1-2-19(26-16-17-10-4-3-5-11-17)18(22-23-21)12-6-8-14-24-20-13-7-9-15-25-20/h3-5,10-11,18-20H,2,6-9,12-16H2,1H3/t18-,19-,20?/m0/s1
InChIKeyQNUBCODHLDDIDF-NFBCFJMWSA-N
MW361.49 g/mol
LogP5.37
Rot. Bonds12

About 2-[(5S,6S)-5-azido-6-phenylmethoxyoctoxy]oxane

2-[(5S,6S)-5-azido-6-phenylmethoxyoctoxy]oxane (PubChem CID 52916436) has the molecular formula C20H31N3O3 and a molecular weight of 361.49 g/mol. Its IUPAC name is 2-[(5S,6S)-5-azido-6-phenylmethoxyoctoxy]oxane.

Molecular Properties

Compound Name2-[(5S,6S)-5-azido-6-phenylmethoxyoctoxy]oxane
PubChem CID52916436
Molecular FormulaC20H31N3O3
Molecular Weight361.49 g/mol
Exact Mass361.24
IUPAC Name2-[(5S,6S)-5-azido-6-phenylmethoxyoctoxy]oxane
SMILESCC[C@H](OCc1ccccc1)[C@H](CCCCOC1CCCCO1)N=[N+]=[N-]
InChIInChI=1S/C20H31N3O3/c1-2-19(26-16-17-10-4-3-5-11-17)18(22-23-21)12-6-8-14-24-20-13-7-9-15-25-20/h3-5,10-11,18-20H,2,6-9,12-16H2,1H3/t18-,19-,20?/m0/s1
InChIKeyQNUBCODHLDDIDF-NFBCFJMWSA-N
XLogP5.37
TPSA76.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.49
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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

2-[2-[(3S)-3-phenylmethoxybutoxy]ethoxy]oxane
CID 165127390
2-[2-(1-phenylmethoxypropan-2-yloxy)ethoxy]oxane
CID 174202600
2-[(3S)-3-methyl-8-phenylmethoxyoctoxy]oxane
CID 11977298
2-[(2R)-3-hexadecoxy-2-phenylmethoxypropoxy]oxane
CID 10323317
5-[(2R)-oxan-2-yl]oxy-1-phenylmethoxypentan-2-ol
CID 67866640
2-[1-(3-phenylmethoxybutoxy)propan-2-yloxy]oxane
CID 174209322
benzyl (2S)-2-amino-4-(oxan-2-yloxy)butanoate
CID 70956918
2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]oxane
CID 165126969
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]oxane
CID 162640826
(3S,4S,5R)-3-azido-5-phenylmethoxynonadecan-4-ol
CID 121337238
benzyl (2S,3S,5S)-2-hexyl-3-(oxan-2-yloxy)-5-phenylmethoxyhexadecanoate
CID 10304806
2-(6-methylheptoxy)oxane
CID 139685112

Frequently Asked Questions

What is the IUPAC name of 2-[(5S,6S)-5-azido-6-phenylmethoxyoctoxy]oxane?
The IUPAC name of 2-[(5S,6S)-5-azido-6-phenylmethoxyoctoxy]oxane (CID 52916436) is 2-[(5S,6S)-5-azido-6-phenylmethoxyoctoxy]oxane.
What is the SMILES notation for 2-[(5S,6S)-5-azido-6-phenylmethoxyoctoxy]oxane?
The canonical SMILES for 2-[(5S,6S)-5-azido-6-phenylmethoxyoctoxy]oxane is CC[C@H](OCc1ccccc1)[C@H](CCCCOC1CCCCO1)N=[N+]=[N-].
What is the InChIKey of 2-[(5S,6S)-5-azido-6-phenylmethoxyoctoxy]oxane?
The InChIKey is QNUBCODHLDDIDF-NFBCFJMWSA-N. The full InChI is InChI=1S/C20H31N3O3/c1-2-19(26-16-17-10-4-3-5-11-17)18(22-23-21)12-6-8-14-24-20-13-7-9-15-25-20/h3-5,10-11,18-20H,2,6-9,12-16H2,1H3/t18-,19-,20?/m0/s1.
What are the key properties of 2-[(5S,6S)-5-azido-6-phenylmethoxyoctoxy]oxane?
2-[(5S,6S)-5-azido-6-phenylmethoxyoctoxy]oxane has a molecular weight of 361.49 g/mol, XLogP of 5.37, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S,6S)-5-azido-6-phenylmethoxyoctoxy]oxane is sourced from PubChem (CID 52916436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).