[(1R,3S,4R,6S)-3-acetyloxy-4,6-diazido-2-phenylmethoxycyclohexyl] acetate

C17H20N6O5 — CID 102410576

IUPAC[(1R,3S,4R,6S)-3-acetyloxy-4,6-diazido-2-phenylmethoxycyclohexyl] acetate
SMILESCC(=O)O[C@@H]1C(OCc2ccccc2)[C@H](OC(C)=O)[C@@H](N=[N+]=[N-])C[C@H]1N=[N+]=[N-]
InChIInChI=1S/C17H20N6O5/c1-10(24)27-15-13(20-22-18)8-14(21-23-19)16(28-11(2)25)17(15)26-9-12-6-4-3-5-7-12/h3-7,13-17H,8-9H2,1-2H3/t13-,14+,15+,16-,17?
InChIKeySPGJIKHCKXCJNW-YUCXICBCSA-N
MW388.38 g/mol
LogP3.20
Rot. Bonds7

About [(1R,3S,4R,6S)-3-acetyloxy-4,6-diazido-2-phenylmethoxycyclohexyl] acetate

[(1R,3S,4R,6S)-3-acetyloxy-4,6-diazido-2-phenylmethoxycyclohexyl] acetate (PubChem CID 102410576) has the molecular formula C17H20N6O5 and a molecular weight of 388.38 g/mol. Its IUPAC name is [(1R,3S,4R,6S)-3-acetyloxy-4,6-diazido-2-phenylmethoxycyclohexyl] acetate.

Molecular Properties

Compound Name[(1R,3S,4R,6S)-3-acetyloxy-4,6-diazido-2-phenylmethoxycyclohexyl] acetate
PubChem CID102410576
Molecular FormulaC17H20N6O5
Molecular Weight388.38 g/mol
Exact Mass388.15
IUPAC Name[(1R,3S,4R,6S)-3-acetyloxy-4,6-diazido-2-phenylmethoxycyclohexyl] acetate
SMILESCC(=O)O[C@@H]1C(OCc2ccccc2)[C@H](OC(C)=O)[C@@H](N=[N+]=[N-])C[C@H]1N=[N+]=[N-]
InChIInChI=1S/C17H20N6O5/c1-10(24)27-15-13(20-22-18)8-14(21-23-19)16(28-11(2)25)17(15)26-9-12-6-4-3-5-7-12/h3-7,13-17H,8-9H2,1-2H3/t13-,14+,15+,16-,17?
InChIKeySPGJIKHCKXCJNW-YUCXICBCSA-N
XLogP3.20
TPSA159.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

[(1S,2S,3R,4S,6R)-2-acetyloxy-4,6-diazido-3-[(2R,3R,4S,5R,6R)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxycyclohexyl] acetate
CID 11181802
(2-azido-4-phenylmethoxycyclopentyl) acetate
CID 126646228
[(1S,2S,3R,4S,6R)-2-acetyloxy-4,6-diazido-3-[(2R,3R,4R,5R,6R)-3-azido-6-(azidomethyl)-3-deuterio-4,5-bis(phenylmethoxy)oxan-2-yl]oxycyclohexyl] acetate
CID 134822669
[(1S,2S)-2-acetyloxy-4,6-diazido-3-[(2R,4R,5R,6R)-3-azido-6-(azidomethyl)-4-fluoro-5-phenylmethoxyoxan-2-yl]cyclohexyl] acetate
CID 167267034
[(1S,2S,3S,5R,6R)-3-azido-2,6-bis(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexyl]oxymethylbenzene
CID 10507155
[(2S,3S,5R,6S)-2,6-dihydroxy-3,4,5-tris(phenylmethoxy)cyclohexyl] acetate
CID 100921481
[(1S,2R,3R,4S,5R,6S)-3-hydroxy-2,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] acetate
CID 10674783
[(2R,3S,5R,6S)-2,6-dihydroxy-3,4,5-tris(phenylmethoxy)cyclohexyl] acetate
CID 100921480
[(3R,4R)-3,4-diazidocyclopentyl]oxymethylbenzene
CID 58822158
[(2R,3S,4S,5R,6R)-2-[(2R,3S,4S,5R,6R)-2-acetyloxy-5-azido-6-methyl-4-phenylmethoxyoxan-3-yl]oxy-5-azido-6-methyl-4-phenylmethoxyoxan-3-yl] acetate
CID 11104112
[(3S,4S,6S)-3,6-diacetyloxy-4-azido-5-phenylmethoxyoxan-2-yl]methyl acetate;[(3S,4S,6R)-3,6-diacetyloxy-4-azido-5-phenylmethoxyoxan-2-yl]methyl acetate
CID 158836513
[(2R,3R,6S)-6-[[benzyl(phenylmethoxycarbonyl)amino]methyl]-2-[(1R,2S,3S,4R,6S)-2,3-diacetyloxy-4,6-diazidocyclohexyl]oxyoxan-3-yl] acetate
CID 150310039

Frequently Asked Questions

What is the IUPAC name of [(1R,3S,4R,6S)-3-acetyloxy-4,6-diazido-2-phenylmethoxycyclohexyl] acetate?
The IUPAC name of [(1R,3S,4R,6S)-3-acetyloxy-4,6-diazido-2-phenylmethoxycyclohexyl] acetate (CID 102410576) is [(1R,3S,4R,6S)-3-acetyloxy-4,6-diazido-2-phenylmethoxycyclohexyl] acetate.
What is the SMILES notation for [(1R,3S,4R,6S)-3-acetyloxy-4,6-diazido-2-phenylmethoxycyclohexyl] acetate?
The canonical SMILES for [(1R,3S,4R,6S)-3-acetyloxy-4,6-diazido-2-phenylmethoxycyclohexyl] acetate is CC(=O)O[C@@H]1C(OCc2ccccc2)[C@H](OC(C)=O)[C@@H](N=[N+]=[N-])C[C@H]1N=[N+]=[N-].
What is the InChIKey of [(1R,3S,4R,6S)-3-acetyloxy-4,6-diazido-2-phenylmethoxycyclohexyl] acetate?
The InChIKey is SPGJIKHCKXCJNW-YUCXICBCSA-N. The full InChI is InChI=1S/C17H20N6O5/c1-10(24)27-15-13(20-22-18)8-14(21-23-19)16(28-11(2)25)17(15)26-9-12-6-4-3-5-7-12/h3-7,13-17H,8-9H2,1-2H3/t13-,14+,15+,16-,17?.
What are the key properties of [(1R,3S,4R,6S)-3-acetyloxy-4,6-diazido-2-phenylmethoxycyclohexyl] acetate?
[(1R,3S,4R,6S)-3-acetyloxy-4,6-diazido-2-phenylmethoxycyclohexyl] acetate has a molecular weight of 388.38 g/mol, XLogP of 3.20, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,4R,6S)-3-acetyloxy-4,6-diazido-2-phenylmethoxycyclohexyl] acetate is sourced from PubChem (CID 102410576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).