[(1R,2R,3S,5R,6S)-3,5-diazido-2-hydroxy-6-methylcyclohexyl] acetate

C9H14N6O3 — CID 167589067

IUPAC[(1R,2R,3S,5R,6S)-3,5-diazido-2-hydroxy-6-methylcyclohexyl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](C)[C@H](N=[N+]=[N-])C[C@H](N=[N+]=[N-])[C@H]1O
InChIInChI=1S/C9H14N6O3/c1-4-6(12-14-10)3-7(13-15-11)8(17)9(4)18-5(2)16/h4,6-9,17H,3H2,1-2H3/t4-,6+,7-,8+,9+/m0/s1
InChIKeyIEPIYPLSNJTBNZ-VEMNEOHVSA-N
MW254.25 g/mol
LogP1.68
Rot. Bonds3

About [(1R,2R,3S,5R,6S)-3,5-diazido-2-hydroxy-6-methylcyclohexyl] acetate

[(1R,2R,3S,5R,6S)-3,5-diazido-2-hydroxy-6-methylcyclohexyl] acetate (PubChem CID 167589067) has the molecular formula C9H14N6O3 and a molecular weight of 254.25 g/mol. Its IUPAC name is [(1R,2R,3S,5R,6S)-3,5-diazido-2-hydroxy-6-methylcyclohexyl] acetate.

Molecular Properties

Compound Name[(1R,2R,3S,5R,6S)-3,5-diazido-2-hydroxy-6-methylcyclohexyl] acetate
PubChem CID167589067
Molecular FormulaC9H14N6O3
Molecular Weight254.25 g/mol
Exact Mass254.11
IUPAC Name[(1R,2R,3S,5R,6S)-3,5-diazido-2-hydroxy-6-methylcyclohexyl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](C)[C@H](N=[N+]=[N-])C[C@H](N=[N+]=[N-])[C@H]1O
InChIInChI=1S/C9H14N6O3/c1-4-6(12-14-10)3-7(13-15-11)8(17)9(4)18-5(2)16/h4,6-9,17H,3H2,1-2H3/t4-,6+,7-,8+,9+/m0/s1
InChIKeyIEPIYPLSNJTBNZ-VEMNEOHVSA-N
XLogP1.68
TPSA144.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

Analyze [(1R,2R,3S,5R,6S)-3,5-diazido-2-hydroxy-6-methylcyclohexyl] acetate with MolForge

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Related Compounds

[(1S,3R,4S,6R)-3-acetyloxy-4,6-diazido-2-hydroxycyclohexyl] acetate
CID 101051062
[(1S,4S,6S)-2-azido-6-hydroxy-4-methylcyclohexyl] acetate
CID 167266541
[(2S,4R,5R)-5-acetyloxy-4-azido-6-methyloxan-2-yl] acetate
CID 71267608
[(1S,2R,3S,4S,5S,6R)-2-acetyloxy-5-azido-3,4,6-trihydroxycyclohexyl] acetate
CID 102586452
[(1R,2S,3S,4R,6S)-2-acetyloxy-4,6-diazido-3-(chloromethoxy)cyclohexyl] acetate
CID 102462538
[(3R,4S,5S)-3-acetyloxy-5-azido-2-hydroxyoxan-4-yl] acetate
CID 132937524
[(1S,3R,4R)-4-azido-3-hydroxycyclohexyl] acetate
CID 89412313
[(2S,3S,4S,6R)-4-azido-6-chloro-2-methyloxan-3-yl] acetate
CID 177403737
[(1S,6R,7R,8S,8aR)-8-acetyloxy-6-azido-7-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate
CID 161200542
[(2R,3R,5S,6R)-2-acetyloxy-5-azido-6-methyloxan-3-yl] acetate
CID 101123035
(2-azido-4,5,6-trimethyloxan-3-yl) acetate
CID 121403642
[(1R,3S,4R,6S)-3-acetyloxy-4,6-diazido-2-phenylmethoxycyclohexyl] acetate
CID 102410576

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S,5R,6S)-3,5-diazido-2-hydroxy-6-methylcyclohexyl] acetate?
The IUPAC name of [(1R,2R,3S,5R,6S)-3,5-diazido-2-hydroxy-6-methylcyclohexyl] acetate (CID 167589067) is [(1R,2R,3S,5R,6S)-3,5-diazido-2-hydroxy-6-methylcyclohexyl] acetate.
What is the SMILES notation for [(1R,2R,3S,5R,6S)-3,5-diazido-2-hydroxy-6-methylcyclohexyl] acetate?
The canonical SMILES for [(1R,2R,3S,5R,6S)-3,5-diazido-2-hydroxy-6-methylcyclohexyl] acetate is CC(=O)O[C@@H]1[C@@H](C)[C@H](N=[N+]=[N-])C[C@H](N=[N+]=[N-])[C@H]1O.
What is the InChIKey of [(1R,2R,3S,5R,6S)-3,5-diazido-2-hydroxy-6-methylcyclohexyl] acetate?
The InChIKey is IEPIYPLSNJTBNZ-VEMNEOHVSA-N. The full InChI is InChI=1S/C9H14N6O3/c1-4-6(12-14-10)3-7(13-15-11)8(17)9(4)18-5(2)16/h4,6-9,17H,3H2,1-2H3/t4-,6+,7-,8+,9+/m0/s1.
What are the key properties of [(1R,2R,3S,5R,6S)-3,5-diazido-2-hydroxy-6-methylcyclohexyl] acetate?
[(1R,2R,3S,5R,6S)-3,5-diazido-2-hydroxy-6-methylcyclohexyl] acetate has a molecular weight of 254.25 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S,5R,6S)-3,5-diazido-2-hydroxy-6-methylcyclohexyl] acetate is sourced from PubChem (CID 167589067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).