[(1R)-1-[(4S,5S)-5-azido-2,2-dimethyl-1,3-dioxan-4-yl]pentadecyl] 4-methylbenzenesulfonate

C28H47N3O5S — CID 25023006

IUPAC[(1R)-1-[(4S,5S)-5-azido-2,2-dimethyl-1,3-dioxan-4-yl]pentadecyl] 4-methylbenzenesulfonate
SMILESCCCCCCCCCCCCCC[C@@H](OS(=O)(=O)c1ccc(C)cc1)[C@H]1OC(C)(C)OC[C@@H]1N=[N+]=[N-]
InChIInChI=1S/C28H47N3O5S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-26(27-25(30-31-29)22-34-28(3,4)35-27)36-37(32,33)24-20-18-23(2)19-21-24/h18-21,25-27H,5-17,22H2,1-4H3/t25-,26+,27-/m0/s1
InChIKeyCDHJVEBBJAOJAI-VJGNERBWSA-N
MW537.77 g/mol
LogP7.99
Rot. Bonds18

About [(1R)-1-[(4S,5S)-5-azido-2,2-dimethyl-1,3-dioxan-4-yl]pentadecyl] 4-methylbenzenesulfonate

[(1R)-1-[(4S,5S)-5-azido-2,2-dimethyl-1,3-dioxan-4-yl]pentadecyl] 4-methylbenzenesulfonate (PubChem CID 25023006) has the molecular formula C28H47N3O5S and a molecular weight of 537.77 g/mol. Its IUPAC name is [(1R)-1-[(4S,5S)-5-azido-2,2-dimethyl-1,3-dioxan-4-yl]pentadecyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1R)-1-[(4S,5S)-5-azido-2,2-dimethyl-1,3-dioxan-4-yl]pentadecyl] 4-methylbenzenesulfonate
PubChem CID25023006
Molecular FormulaC28H47N3O5S
Molecular Weight537.77 g/mol
Exact Mass537.32
IUPAC Name[(1R)-1-[(4S,5S)-5-azido-2,2-dimethyl-1,3-dioxan-4-yl]pentadecyl] 4-methylbenzenesulfonate
SMILESCCCCCCCCCCCCCC[C@@H](OS(=O)(=O)c1ccc(C)cc1)[C@H]1OC(C)(C)OC[C@@H]1N=[N+]=[N-]
InChIInChI=1S/C28H47N3O5S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-26(27-25(30-31-29)22-34-28(3,4)35-27)36-37(32,33)24-20-18-23(2)19-21-24/h18-21,25-27H,5-17,22H2,1-4H3/t25-,26+,27-/m0/s1
InChIKeyCDHJVEBBJAOJAI-VJGNERBWSA-N
XLogP7.99
TPSA110.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.77
LogP ≤ 57.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

Analyze [(1R)-1-[(4S,5S)-5-azido-2,2-dimethyl-1,3-dioxan-4-yl]pentadecyl] 4-methylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(4S,5S)-5-azido-2,2-dimethyl-1,3-dioxan-4-yl]pentadecyl] 4-methylbenzenesulfonate?
The IUPAC name of [(1R)-1-[(4S,5S)-5-azido-2,2-dimethyl-1,3-dioxan-4-yl]pentadecyl] 4-methylbenzenesulfonate (CID 25023006) is [(1R)-1-[(4S,5S)-5-azido-2,2-dimethyl-1,3-dioxan-4-yl]pentadecyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(1R)-1-[(4S,5S)-5-azido-2,2-dimethyl-1,3-dioxan-4-yl]pentadecyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(1R)-1-[(4S,5S)-5-azido-2,2-dimethyl-1,3-dioxan-4-yl]pentadecyl] 4-methylbenzenesulfonate is CCCCCCCCCCCCCC[C@@H](OS(=O)(=O)c1ccc(C)cc1)[C@H]1OC(C)(C)OC[C@@H]1N=[N+]=[N-].
What is the InChIKey of [(1R)-1-[(4S,5S)-5-azido-2,2-dimethyl-1,3-dioxan-4-yl]pentadecyl] 4-methylbenzenesulfonate?
The InChIKey is CDHJVEBBJAOJAI-VJGNERBWSA-N. The full InChI is InChI=1S/C28H47N3O5S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-26(27-25(30-31-29)22-34-28(3,4)35-27)36-37(32,33)24-20-18-23(2)19-21-24/h18-21,25-27H,5-17,22H2,1-4H3/t25-,26+,27-/m0/s1.
What are the key properties of [(1R)-1-[(4S,5S)-5-azido-2,2-dimethyl-1,3-dioxan-4-yl]pentadecyl] 4-methylbenzenesulfonate?
[(1R)-1-[(4S,5S)-5-azido-2,2-dimethyl-1,3-dioxan-4-yl]pentadecyl] 4-methylbenzenesulfonate has a molecular weight of 537.77 g/mol, XLogP of 7.99, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[(4S,5S)-5-azido-2,2-dimethyl-1,3-dioxan-4-yl]pentadecyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 25023006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).