[(2R,3S,4S,5R,6S)-2-acetyloxy-3,5-diazido-6-methyloxan-4-yl] acetate

C10H14N6O5 — CID 23249254

IUPAC[(2R,3S,4S,5R,6S)-2-acetyloxy-3,5-diazido-6-methyloxan-4-yl] acetate
SMILESCC(=O)O[C@H]1O[C@@H](C)[C@@H](N=[N+]=[N-])[C@H](OC(C)=O)[C@@H]1N=[N+]=[N-]
InChIInChI=1S/C10H14N6O5/c1-4-7(13-15-11)9(20-5(2)17)8(14-16-12)10(19-4)21-6(3)18/h4,7-10H,1-3H3/t4-,7+,8-,9-,10+/m0/s1
InChIKeyKMQHCIVJAPSMBG-ZPLJAGBHSA-N
MW298.26 g/mol
LogP1.58
Rot. Bonds4

About [(2R,3S,4S,5R,6S)-2-acetyloxy-3,5-diazido-6-methyloxan-4-yl] acetate

[(2R,3S,4S,5R,6S)-2-acetyloxy-3,5-diazido-6-methyloxan-4-yl] acetate (PubChem CID 23249254) has the molecular formula C10H14N6O5 and a molecular weight of 298.26 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-2-acetyloxy-3,5-diazido-6-methyloxan-4-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-2-acetyloxy-3,5-diazido-6-methyloxan-4-yl] acetate
PubChem CID23249254
Molecular FormulaC10H14N6O5
Molecular Weight298.26 g/mol
Exact Mass298.10
IUPAC Name[(2R,3S,4S,5R,6S)-2-acetyloxy-3,5-diazido-6-methyloxan-4-yl] acetate
SMILESCC(=O)O[C@H]1O[C@@H](C)[C@@H](N=[N+]=[N-])[C@H](OC(C)=O)[C@@H]1N=[N+]=[N-]
InChIInChI=1S/C10H14N6O5/c1-4-7(13-15-11)9(20-5(2)17)8(14-16-12)10(19-4)21-6(3)18/h4,7-10H,1-3H3/t4-,7+,8-,9-,10+/m0/s1
InChIKeyKMQHCIVJAPSMBG-ZPLJAGBHSA-N
XLogP1.58
TPSA159.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.26
LogP ≤ 51.58
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

[(2R,3R,4S,5R,6S)-3,5-diazido-2-methoxy-6-methyloxan-4-yl] acetate
CID 23249240
[(4S,5S)-2-acetyloxy-5-azido-4,6-dimethyloxan-3-yl] acetate
CID 118933629
[(2R,3S,4S,5R,6R)-3,5-diazido-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] acetate
CID 71661266
[(3S,6S)-4,6-diacetyloxy-5-azido-3-methyloxan-2-yl]methyl acetate
CID 118352385
[(2S,3R,4S,5S,6S)-4-acetyloxy-5-azido-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate
CID 101241637
[(2S,3R,4S,5S,6R)-4-acetyloxy-5-azido-6-bromo-2-methyloxan-3-yl] acetate
CID 139611925
(2-azido-4,5,6-trimethyloxan-3-yl) acetate
CID 121403642
[(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
[(2S,4R,5R)-5-acetyloxy-4-azido-6-methyloxan-2-yl] acetate
CID 71267608
[(2R,3R,5S,6R)-2-acetyloxy-5-azido-6-methyloxan-3-yl] acetate
CID 101123035
[(3S,5S,6R)-5-amino-4-azido-2-methyl-6-propan-2-yloxyoxan-3-yl] acetate
CID 45357382
[(2R,4S,5S)-5-azido-2-[(2R,4S,5S)-5-azido-2-ethylsulfanyl-4,6-dimethyloxan-3-yl]oxy-4,6-dimethyloxan-3-yl] acetate
CID 118933636

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-2-acetyloxy-3,5-diazido-6-methyloxan-4-yl] acetate?
The IUPAC name of [(2R,3S,4S,5R,6S)-2-acetyloxy-3,5-diazido-6-methyloxan-4-yl] acetate (CID 23249254) is [(2R,3S,4S,5R,6S)-2-acetyloxy-3,5-diazido-6-methyloxan-4-yl] acetate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-2-acetyloxy-3,5-diazido-6-methyloxan-4-yl] acetate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-2-acetyloxy-3,5-diazido-6-methyloxan-4-yl] acetate is CC(=O)O[C@H]1O[C@@H](C)[C@@H](N=[N+]=[N-])[C@H](OC(C)=O)[C@@H]1N=[N+]=[N-].
What is the InChIKey of [(2R,3S,4S,5R,6S)-2-acetyloxy-3,5-diazido-6-methyloxan-4-yl] acetate?
The InChIKey is KMQHCIVJAPSMBG-ZPLJAGBHSA-N. The full InChI is InChI=1S/C10H14N6O5/c1-4-7(13-15-11)9(20-5(2)17)8(14-16-12)10(19-4)21-6(3)18/h4,7-10H,1-3H3/t4-,7+,8-,9-,10+/m0/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-2-acetyloxy-3,5-diazido-6-methyloxan-4-yl] acetate?
[(2R,3S,4S,5R,6S)-2-acetyloxy-3,5-diazido-6-methyloxan-4-yl] acetate has a molecular weight of 298.26 g/mol, XLogP of 1.58, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-2-acetyloxy-3,5-diazido-6-methyloxan-4-yl] acetate is sourced from PubChem (CID 23249254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).