[(1S,2S)-2-acetyloxy-4,6-diazido-3-[(2R,4R,5R,6R)-3-azido-6-(azidomethyl)-4-fluoro-5-phenylmethoxyoxan-2-yl]cyclohexyl] acetate

C23H27FN12O6 — CID 167267034

IUPAC[(1S,2S)-2-acetyloxy-4,6-diazido-3-[(2R,4R,5R,6R)-3-azido-6-(azidomethyl)-4-fluoro-5-phenylmethoxyoxan-2-yl]cyclohexyl] acetate
SMILESCC(=O)O[C@H]1C(N=[N+]=[N-])CC(N=[N+]=[N-])C(C2O[C@H](CN=[N+]=[N-])[C@@H](OCc3ccccc3)[C@H](F)C2N=[N+]=[N-])[C@@H]1OC(C)=O
InChIInChI=1S/C23H27FN12O6/c1-11(37)40-20-15(31-35-27)8-14(30-34-26)17(23(20)41-12(2)38)22-19(32-36-28)18(24)21(16(42-22)9-29-33-25)39-10-13-6-4-3-5-7-13/h3-7,14-23H,8-10H2,1-2H3/t14?,15?,16-,17?,18-,19?,20+,21-,22?,23+/m1/s1
InChIKeyNMLCFDWVUZBYSS-KYLYGPTPSA-N
MW586.55 g/mol
LogP4.91
Rot. Bonds11

About [(1S,2S)-2-acetyloxy-4,6-diazido-3-[(2R,4R,5R,6R)-3-azido-6-(azidomethyl)-4-fluoro-5-phenylmethoxyoxan-2-yl]cyclohexyl] acetate

[(1S,2S)-2-acetyloxy-4,6-diazido-3-[(2R,4R,5R,6R)-3-azido-6-(azidomethyl)-4-fluoro-5-phenylmethoxyoxan-2-yl]cyclohexyl] acetate (PubChem CID 167267034) has the molecular formula C23H27FN12O6 and a molecular weight of 586.55 g/mol. Its IUPAC name is [(1S,2S)-2-acetyloxy-4,6-diazido-3-[(2R,4R,5R,6R)-3-azido-6-(azidomethyl)-4-fluoro-5-phenylmethoxyoxan-2-yl]cyclohexyl] acetate.

Molecular Properties

Compound Name[(1S,2S)-2-acetyloxy-4,6-diazido-3-[(2R,4R,5R,6R)-3-azido-6-(azidomethyl)-4-fluoro-5-phenylmethoxyoxan-2-yl]cyclohexyl] acetate
PubChem CID167267034
Molecular FormulaC23H27FN12O6
Molecular Weight586.55 g/mol
Exact Mass586.22
IUPAC Name[(1S,2S)-2-acetyloxy-4,6-diazido-3-[(2R,4R,5R,6R)-3-azido-6-(azidomethyl)-4-fluoro-5-phenylmethoxyoxan-2-yl]cyclohexyl] acetate
SMILESCC(=O)O[C@H]1C(N=[N+]=[N-])CC(N=[N+]=[N-])C(C2O[C@H](CN=[N+]=[N-])[C@@H](OCc3ccccc3)[C@H](F)C2N=[N+]=[N-])[C@@H]1OC(C)=O
InChIInChI=1S/C23H27FN12O6/c1-11(37)40-20-15(31-35-27)8-14(30-34-26)17(23(20)41-12(2)38)22-19(32-36-28)18(24)21(16(42-22)9-29-33-25)39-10-13-6-4-3-5-7-13/h3-7,14-23H,8-10H2,1-2H3/t14?,15?,16-,17?,18-,19?,20+,21-,22?,23+/m1/s1
InChIKeyNMLCFDWVUZBYSS-KYLYGPTPSA-N
XLogP4.91
TPSA266.10 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.55
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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 [(1S,2S)-2-acetyloxy-4,6-diazido-3-[(2R,4R,5R,6R)-3-azido-6-(azidomethyl)-4-fluoro-5-phenylmethoxyoxan-2-yl]cyclohexyl] acetate with MolForge

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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
[(1R,3S,4R,6S)-3-acetyloxy-4,6-diazido-2-phenylmethoxycyclohexyl] acetate
CID 102410576
[(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
[(2R,3R,4S,5R,6R)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl] acetate
CID 46894843
(1R,2R,3S,5R,6S)-3,5-diazido-2-[(2R,3R,4R,5R,6R)-3-azido-6-(azidomethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-phenylmethoxycyclohexan-1-ol
CID 11445417
(2S,3R,4R,5R,6S)-5-azido-2-(azidomethyl)-4-fluoro-6-(4-methylphenyl)sulfanyl-3-phenylmethoxyoxane
CID 168793354
(2R,3S,4R,5R,6R)-5-azido-2-(azidomethyl)-6-[(1R,2S,3S,4R,6S)-4,6-diazido-3-[(2R,3S,4S,5R,6R)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4-diol
CID 101340195
[2-acetyloxy-4,6-diazido-3-[3-azido-6-(azidomethyl)-4-fluoro-5-methyloxan-2-yl]oxycyclohexyl] acetate
CID 167599081
[(1S,2S,3R,4S,6R)-2-acetyloxy-4,6-diazido-3-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-3-azido-6-(azidomethyl)oxan-2-yl]oxycyclohexyl] acetate
CID 102318487
[(2S)-2-acetyloxy-4,6-diazido-3-[(4R)-4,5-diacetyloxy-3-azido-6-(azidomethyl)oxan-2-yl]oxycyclohexyl] acetate
CID 135016662
4,6-diazido-3-[6-(azidomethyl)-4-fluoro-5-methyl-3-phenylmethoxyoxan-2-yl]oxycyclohexane-1,2-diol
CID 167683740
(2S,3R,5S,6R)-3,5-diazido-2-[(2R,3R,4S,5R,6R)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-6-[(2S,3S,4R,5S,6S)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxycyclohexan-1-ol
CID 11263308

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-acetyloxy-4,6-diazido-3-[(2R,4R,5R,6R)-3-azido-6-(azidomethyl)-4-fluoro-5-phenylmethoxyoxan-2-yl]cyclohexyl] acetate?
The IUPAC name of [(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) is [(1S,2S)-2-acetyloxy-4,6-diazido-3-[(2R,4R,5R,6R)-3-azido-6-(azidomethyl)-4-fluoro-5-phenylmethoxyoxan-2-yl]cyclohexyl] acetate.
What is the SMILES notation for [(1S,2S)-2-acetyloxy-4,6-diazido-3-[(2R,4R,5R,6R)-3-azido-6-(azidomethyl)-4-fluoro-5-phenylmethoxyoxan-2-yl]cyclohexyl] acetate?
The canonical SMILES for [(1S,2S)-2-acetyloxy-4,6-diazido-3-[(2R,4R,5R,6R)-3-azido-6-(azidomethyl)-4-fluoro-5-phenylmethoxyoxan-2-yl]cyclohexyl] acetate is CC(=O)O[C@H]1C(N=[N+]=[N-])CC(N=[N+]=[N-])C(C2O[C@H](CN=[N+]=[N-])[C@@H](OCc3ccccc3)[C@H](F)C2N=[N+]=[N-])[C@@H]1OC(C)=O.
What is the InChIKey of [(1S,2S)-2-acetyloxy-4,6-diazido-3-[(2R,4R,5R,6R)-3-azido-6-(azidomethyl)-4-fluoro-5-phenylmethoxyoxan-2-yl]cyclohexyl] acetate?
The InChIKey is NMLCFDWVUZBYSS-KYLYGPTPSA-N. The full InChI is InChI=1S/C23H27FN12O6/c1-11(37)40-20-15(31-35-27)8-14(30-34-26)17(23(20)41-12(2)38)22-19(32-36-28)18(24)21(16(42-22)9-29-33-25)39-10-13-6-4-3-5-7-13/h3-7,14-23H,8-10H2,1-2H3/t14?,15?,16-,17?,18-,19?,20+,21-,22?,23+/m1/s1.
What are the key properties of [(1S,2S)-2-acetyloxy-4,6-diazido-3-[(2R,4R,5R,6R)-3-azido-6-(azidomethyl)-4-fluoro-5-phenylmethoxyoxan-2-yl]cyclohexyl] acetate?
[(1S,2S)-2-acetyloxy-4,6-diazido-3-[(2R,4R,5R,6R)-3-azido-6-(azidomethyl)-4-fluoro-5-phenylmethoxyoxan-2-yl]cyclohexyl] acetate has a molecular weight of 586.55 g/mol, XLogP of 4.91, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-acetyloxy-4,6-diazido-3-[(2R,4R,5R,6R)-3-azido-6-(azidomethyl)-4-fluoro-5-phenylmethoxyoxan-2-yl]cyclohexyl] acetate is sourced from PubChem (CID 167267034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).