(3R,4S,5S)-3-azido-4-hydroxy-5-tetradecyloxolan-2-one

C18H33N3O3 — CID 10830956

IUPAC(3R,4S,5S)-3-azido-4-hydroxy-5-tetradecyloxolan-2-one
SMILESCCCCCCCCCCCCCC[C@@H]1OC(=O)[C@H](N=[N+]=[N-])[C@@H]1O
InChIInChI=1S/C18H33N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(22)16(20-21-19)18(23)24-15/h15-17,22H,2-14H2,1H3/t15-,16+,17+/m0/s1
InChIKeyWCLZMBJUBNBYBG-GVDBMIGSSA-N
MW339.48 g/mol
LogP5.04
Rot. Bonds14

About (3R,4S,5S)-3-azido-4-hydroxy-5-tetradecyloxolan-2-one

(3R,4S,5S)-3-azido-4-hydroxy-5-tetradecyloxolan-2-one (PubChem CID 10830956) has the molecular formula C18H33N3O3 and a molecular weight of 339.48 g/mol. Its IUPAC name is (3R,4S,5S)-3-azido-4-hydroxy-5-tetradecyloxolan-2-one.

Molecular Properties

Compound Name(3R,4S,5S)-3-azido-4-hydroxy-5-tetradecyloxolan-2-one
PubChem CID10830956
Molecular FormulaC18H33N3O3
Molecular Weight339.48 g/mol
Exact Mass339.25
IUPAC Name(3R,4S,5S)-3-azido-4-hydroxy-5-tetradecyloxolan-2-one
SMILESCCCCCCCCCCCCCC[C@@H]1OC(=O)[C@H](N=[N+]=[N-])[C@@H]1O
InChIInChI=1S/C18H33N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(22)16(20-21-19)18(23)24-15/h15-17,22H,2-14H2,1H3/t15-,16+,17+/m0/s1
InChIKeyWCLZMBJUBNBYBG-GVDBMIGSSA-N
XLogP5.04
TPSA95.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.48
LogP ≤ 55.04
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S)-3-azido-4-hydroxy-5-tetradecyloxolan-2-one?
The IUPAC name of (3R,4S,5S)-3-azido-4-hydroxy-5-tetradecyloxolan-2-one (CID 10830956) is (3R,4S,5S)-3-azido-4-hydroxy-5-tetradecyloxolan-2-one.
What is the SMILES notation for (3R,4S,5S)-3-azido-4-hydroxy-5-tetradecyloxolan-2-one?
The canonical SMILES for (3R,4S,5S)-3-azido-4-hydroxy-5-tetradecyloxolan-2-one is CCCCCCCCCCCCCC[C@@H]1OC(=O)[C@H](N=[N+]=[N-])[C@@H]1O.
What is the InChIKey of (3R,4S,5S)-3-azido-4-hydroxy-5-tetradecyloxolan-2-one?
The InChIKey is WCLZMBJUBNBYBG-GVDBMIGSSA-N. The full InChI is InChI=1S/C18H33N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(22)16(20-21-19)18(23)24-15/h15-17,22H,2-14H2,1H3/t15-,16+,17+/m0/s1.
What are the key properties of (3R,4S,5S)-3-azido-4-hydroxy-5-tetradecyloxolan-2-one?
(3R,4S,5S)-3-azido-4-hydroxy-5-tetradecyloxolan-2-one has a molecular weight of 339.48 g/mol, XLogP of 5.04, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S)-3-azido-4-hydroxy-5-tetradecyloxolan-2-one is sourced from PubChem (CID 10830956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).