[(1R,2R,4S,6S)-2-acetyloxy-3-azido-6-(azidomethyl)-4-methoxycyclohexyl] acetate

C12H18N6O5 — CID 167267075

IUPAC[(1R,2R,4S,6S)-2-acetyloxy-3-azido-6-(azidomethyl)-4-methoxycyclohexyl] acetate
SMILESCO[C@H]1C[C@@H](CN=[N+]=[N-])[C@@H](OC(C)=O)[C@H](OC(C)=O)C1N=[N+]=[N-]
InChIInChI=1S/C12H18N6O5/c1-6(19)22-11-8(5-15-17-13)4-9(21-3)10(16-18-14)12(11)23-7(2)20/h8-12H,4-5H2,1-3H3/t8-,9-,10?,11+,12+/m0/s1
InChIKeyXADVZAYLEONVAS-HIQXDMJCSA-N
MW326.31 g/mol
LogP1.87
Rot. Bonds6

About [(1R,2R,4S,6S)-2-acetyloxy-3-azido-6-(azidomethyl)-4-methoxycyclohexyl] acetate

[(1R,2R,4S,6S)-2-acetyloxy-3-azido-6-(azidomethyl)-4-methoxycyclohexyl] acetate (PubChem CID 167267075) has the molecular formula C12H18N6O5 and a molecular weight of 326.31 g/mol. Its IUPAC name is [(1R,2R,4S,6S)-2-acetyloxy-3-azido-6-(azidomethyl)-4-methoxycyclohexyl] acetate.

Molecular Properties

Compound Name[(1R,2R,4S,6S)-2-acetyloxy-3-azido-6-(azidomethyl)-4-methoxycyclohexyl] acetate
PubChem CID167267075
Molecular FormulaC12H18N6O5
Molecular Weight326.31 g/mol
Exact Mass326.13
IUPAC Name[(1R,2R,4S,6S)-2-acetyloxy-3-azido-6-(azidomethyl)-4-methoxycyclohexyl] acetate
SMILESCO[C@H]1C[C@@H](CN=[N+]=[N-])[C@@H](OC(C)=O)[C@H](OC(C)=O)C1N=[N+]=[N-]
InChIInChI=1S/C12H18N6O5/c1-6(19)22-11-8(5-15-17-13)4-9(21-3)10(16-18-14)12(11)23-7(2)20/h8-12H,4-5H2,1-3H3/t8-,9-,10?,11+,12+/m0/s1
InChIKeyXADVZAYLEONVAS-HIQXDMJCSA-N
XLogP1.87
TPSA159.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 51.87
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

[(2S)-2-acetyloxy-4,6-diazido-3-[(4R)-4,5-diacetyloxy-3-azido-6-(azidomethyl)oxan-2-yl]oxycyclohexyl] acetate
CID 135016662
[(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
[(1S,2R,3S,4S,5S,6R)-2-acetyloxy-5-azido-3,4,6-trihydroxycyclohexyl] acetate
CID 102586452
[(2R,3R,4S,5R,6S)-3,5-diazido-2-methoxy-6-methyloxan-4-yl] acetate
CID 23249240
[(3S,4R,5S)-4,5-diacetyloxy-2-(azidomethyl)-6-methoxyoxan-3-yl] acetate
CID 45050049
[(2R,3R,4R,5R,6R)-4-acetyloxy-6-[(1R,2S,3S,4R,5S,6S)-5-acetyloxy-2,4-diazido-3,6-dihydroxycyclohexyl]oxy-5-azido-2-(azidomethyl)oxan-3-yl] acetate
CID 102321964
[(1S,3R,4S,6R)-3-acetyloxy-4,6-diazido-2-hydroxycyclohexyl] acetate
CID 101051062
[(2S,3R,4S,5S,6R)-4-acetyloxy-5-azido-6-bromo-2-methyloxan-3-yl] acetate
CID 139611925
[(3R,5R)-2-acetyloxy-5-(azidomethyl)oxolan-3-yl] acetate
CID 91093557
[(2R,3S,4R,5S,6R)-3,4-diacetyloxy-5-azido-6-iodooxan-2-yl]methyl acetate
CID 13071823
[(2S,3S,4S,5R,6S)-3,4-diacetyloxy-5-azido-6-hydroxyoxan-2-yl]methyl acetate
CID 124747063
[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-azido-6-[[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 11039487

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4S,6S)-2-acetyloxy-3-azido-6-(azidomethyl)-4-methoxycyclohexyl] acetate?
The IUPAC name of [(1R,2R,4S,6S)-2-acetyloxy-3-azido-6-(azidomethyl)-4-methoxycyclohexyl] acetate (CID 167267075) is [(1R,2R,4S,6S)-2-acetyloxy-3-azido-6-(azidomethyl)-4-methoxycyclohexyl] acetate.
What is the SMILES notation for [(1R,2R,4S,6S)-2-acetyloxy-3-azido-6-(azidomethyl)-4-methoxycyclohexyl] acetate?
The canonical SMILES for [(1R,2R,4S,6S)-2-acetyloxy-3-azido-6-(azidomethyl)-4-methoxycyclohexyl] acetate is CO[C@H]1C[C@@H](CN=[N+]=[N-])[C@@H](OC(C)=O)[C@H](OC(C)=O)C1N=[N+]=[N-].
What is the InChIKey of [(1R,2R,4S,6S)-2-acetyloxy-3-azido-6-(azidomethyl)-4-methoxycyclohexyl] acetate?
The InChIKey is XADVZAYLEONVAS-HIQXDMJCSA-N. The full InChI is InChI=1S/C12H18N6O5/c1-6(19)22-11-8(5-15-17-13)4-9(21-3)10(16-18-14)12(11)23-7(2)20/h8-12H,4-5H2,1-3H3/t8-,9-,10?,11+,12+/m0/s1.
What are the key properties of [(1R,2R,4S,6S)-2-acetyloxy-3-azido-6-(azidomethyl)-4-methoxycyclohexyl] acetate?
[(1R,2R,4S,6S)-2-acetyloxy-3-azido-6-(azidomethyl)-4-methoxycyclohexyl] acetate has a molecular weight of 326.31 g/mol, XLogP of 1.87, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4S,6S)-2-acetyloxy-3-azido-6-(azidomethyl)-4-methoxycyclohexyl] acetate is sourced from PubChem (CID 167267075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).