[(1S,2R,3S,4S,5S,6R)-2-acetyloxy-5-azido-3,4,6-trihydroxycyclohexyl] acetate

C10H15N3O7 — CID 102586452

IUPAC[(1S,2R,3S,4S,5S,6R)-2-acetyloxy-5-azido-3,4,6-trihydroxycyclohexyl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@H](N=[N+]=[N-])[C@@H](O)[C@@H]1OC(C)=O
InChIInChI=1S/C10H15N3O7/c1-3(14)19-9-7(17)5(12-13-11)6(16)8(18)10(9)20-4(2)15/h5-10,16-18H,1-2H3/t5-,6-,7+,8-,9-,10+/m0/s1
InChIKeyWETCVUUBTNRFFF-OAJPDZBQSA-N
MW289.24 g/mol
LogP-1.38
Rot. Bonds3

About [(1S,2R,3S,4S,5S,6R)-2-acetyloxy-5-azido-3,4,6-trihydroxycyclohexyl] acetate

[(1S,2R,3S,4S,5S,6R)-2-acetyloxy-5-azido-3,4,6-trihydroxycyclohexyl] acetate (PubChem CID 102586452) has the molecular formula C10H15N3O7 and a molecular weight of 289.24 g/mol. Its IUPAC name is [(1S,2R,3S,4S,5S,6R)-2-acetyloxy-5-azido-3,4,6-trihydroxycyclohexyl] acetate.

Molecular Properties

Compound Name[(1S,2R,3S,4S,5S,6R)-2-acetyloxy-5-azido-3,4,6-trihydroxycyclohexyl] acetate
PubChem CID102586452
Molecular FormulaC10H15N3O7
Molecular Weight289.24 g/mol
Exact Mass289.09
IUPAC Name[(1S,2R,3S,4S,5S,6R)-2-acetyloxy-5-azido-3,4,6-trihydroxycyclohexyl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@H](N=[N+]=[N-])[C@@H](O)[C@@H]1OC(C)=O
InChIInChI=1S/C10H15N3O7/c1-3(14)19-9-7(17)5(12-13-11)6(16)8(18)10(9)20-4(2)15/h5-10,16-18H,1-2H3/t5-,6-,7+,8-,9-,10+/m0/s1
InChIKeyWETCVUUBTNRFFF-OAJPDZBQSA-N
XLogP-1.38
TPSA162.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.24
LogP ≤ 5-1.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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,2R,3S,4S,5S,6R)-2-acetyloxy-5-azido-3,4,6-trihydroxycyclohexyl] acetate with MolForge

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Related Compounds

(1R,2S,3R,4S,5R,6R)-4-azido-6-methoxycyclohexane-1,2,3,5-tetrol
CID 101098070
[(1S,3R,4S,6R)-3-acetyloxy-4,6-diazido-2-hydroxycyclohexyl] acetate
CID 101051062
(4-azido-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl) acetate
CID 12904933
[(2S,3S,4S,5R,6S)-3,4-diacetyloxy-5-azido-6-hydroxyoxan-2-yl]methyl acetate
CID 124747063
[(1R,2R,3S,5R,6S)-3,5-diazido-2-hydroxy-6-methylcyclohexyl] acetate
CID 167589067
[(3R,4S,5S)-3-acetyloxy-5-azido-2-hydroxyoxan-4-yl] acetate
CID 132937524
[(2R,3S,4S,5R,6S)-2-acetyloxy-3,5-diazido-6-methyloxan-4-yl] acetate
CID 23249254
(2,3,4,5,6-pentahydroxycyclohexyl) acetate
CID 19814832
[(2S,3S,4S,5R,6R)-3,4-diacetyloxy-6-azido-5-hydroxyoxan-2-yl]methyl acetate
CID 44626127
[(4S,5S)-2-acetyloxy-5-azido-4,6-dimethyloxan-3-yl] acetate
CID 118933629
[(2S,3R,4S,5S,6R)-4-acetyloxy-5-azido-6-bromo-2-methyloxan-3-yl] acetate
CID 139611925
[(2R,3R,4S,5R,6S)-3,5-diazido-2-methoxy-6-methyloxan-4-yl] acetate
CID 23249240

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,4S,5S,6R)-2-acetyloxy-5-azido-3,4,6-trihydroxycyclohexyl] acetate?
The IUPAC name of [(1S,2R,3S,4S,5S,6R)-2-acetyloxy-5-azido-3,4,6-trihydroxycyclohexyl] acetate (CID 102586452) is [(1S,2R,3S,4S,5S,6R)-2-acetyloxy-5-azido-3,4,6-trihydroxycyclohexyl] acetate.
What is the SMILES notation for [(1S,2R,3S,4S,5S,6R)-2-acetyloxy-5-azido-3,4,6-trihydroxycyclohexyl] acetate?
The canonical SMILES for [(1S,2R,3S,4S,5S,6R)-2-acetyloxy-5-azido-3,4,6-trihydroxycyclohexyl] acetate is CC(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@H](N=[N+]=[N-])[C@@H](O)[C@@H]1OC(C)=O.
What is the InChIKey of [(1S,2R,3S,4S,5S,6R)-2-acetyloxy-5-azido-3,4,6-trihydroxycyclohexyl] acetate?
The InChIKey is WETCVUUBTNRFFF-OAJPDZBQSA-N. The full InChI is InChI=1S/C10H15N3O7/c1-3(14)19-9-7(17)5(12-13-11)6(16)8(18)10(9)20-4(2)15/h5-10,16-18H,1-2H3/t5-,6-,7+,8-,9-,10+/m0/s1.
What are the key properties of [(1S,2R,3S,4S,5S,6R)-2-acetyloxy-5-azido-3,4,6-trihydroxycyclohexyl] acetate?
[(1S,2R,3S,4S,5S,6R)-2-acetyloxy-5-azido-3,4,6-trihydroxycyclohexyl] acetate has a molecular weight of 289.24 g/mol, XLogP of -1.38, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S,4S,5S,6R)-2-acetyloxy-5-azido-3,4,6-trihydroxycyclohexyl] acetate is sourced from PubChem (CID 102586452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).