(5S,6S)-5-azido-6-phenylmethoxyoctan-1-ol

C15H23N3O2 — CID 134859700

IUPAC(5S,6S)-5-azido-6-phenylmethoxyoctan-1-ol
SMILESCC[C@H](OCc1ccccc1)[C@H](CCCCO)N=[N+]=[N-]
InChIInChI=1S/C15H23N3O2/c1-2-15(14(17-18-16)10-6-7-11-19)20-12-13-8-4-3-5-9-13/h3-5,8-9,14-15,19H,2,6-7,10-12H2,1H3/t14-,15-/m0/s1
InChIKeyFZRYPPNDGOXCBE-GJZGRUSLSA-N
MW277.37 g/mol
LogP3.82
Rot. Bonds10

About (5S,6S)-5-azido-6-phenylmethoxyoctan-1-ol

(5S,6S)-5-azido-6-phenylmethoxyoctan-1-ol (PubChem CID 134859700) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is (5S,6S)-5-azido-6-phenylmethoxyoctan-1-ol.

Molecular Properties

Compound Name(5S,6S)-5-azido-6-phenylmethoxyoctan-1-ol
PubChem CID134859700
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Name(5S,6S)-5-azido-6-phenylmethoxyoctan-1-ol
SMILESCC[C@H](OCc1ccccc1)[C@H](CCCCO)N=[N+]=[N-]
InChIInChI=1S/C15H23N3O2/c1-2-15(14(17-18-16)10-6-7-11-19)20-12-13-8-4-3-5-9-13/h3-5,8-9,14-15,19H,2,6-7,10-12H2,1H3/t14-,15-/m0/s1
InChIKeyFZRYPPNDGOXCBE-GJZGRUSLSA-N
XLogP3.82
TPSA78.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of (5S,6S)-5-azido-6-phenylmethoxyoctan-1-ol?
The IUPAC name of (5S,6S)-5-azido-6-phenylmethoxyoctan-1-ol (CID 134859700) is (5S,6S)-5-azido-6-phenylmethoxyoctan-1-ol.
What is the SMILES notation for (5S,6S)-5-azido-6-phenylmethoxyoctan-1-ol?
The canonical SMILES for (5S,6S)-5-azido-6-phenylmethoxyoctan-1-ol is CC[C@H](OCc1ccccc1)[C@H](CCCCO)N=[N+]=[N-].
What is the InChIKey of (5S,6S)-5-azido-6-phenylmethoxyoctan-1-ol?
The InChIKey is FZRYPPNDGOXCBE-GJZGRUSLSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-2-15(14(17-18-16)10-6-7-11-19)20-12-13-8-4-3-5-9-13/h3-5,8-9,14-15,19H,2,6-7,10-12H2,1H3/t14-,15-/m0/s1.
What are the key properties of (5S,6S)-5-azido-6-phenylmethoxyoctan-1-ol?
(5S,6S)-5-azido-6-phenylmethoxyoctan-1-ol has a molecular weight of 277.37 g/mol, XLogP of 3.82, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S)-5-azido-6-phenylmethoxyoctan-1-ol is sourced from PubChem (CID 134859700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).