(2-azido-4,5,6-trimethyloxan-3-yl) acetate

C10H17N3O3 — CID 121403642

IUPAC(2-azido-4,5,6-trimethyloxan-3-yl) acetate
SMILESCC(=O)OC1C(N=[N+]=[N-])OC(C)C(C)C1C
InChIInChI=1S/C10H17N3O3/c1-5-6(2)9(16-8(4)14)10(12-13-11)15-7(5)3/h5-7,9-10H,1-4H3
InChIKeyOGTMZZKMXKGXMJ-UHFFFAOYSA-N
MW227.26 g/mol
LogP2.25
Rot. Bonds2

About (2-azido-4,5,6-trimethyloxan-3-yl) acetate

(2-azido-4,5,6-trimethyloxan-3-yl) acetate (PubChem CID 121403642) has the molecular formula C10H17N3O3 and a molecular weight of 227.26 g/mol. Its IUPAC name is (2-azido-4,5,6-trimethyloxan-3-yl) acetate.

Molecular Properties

Compound Name(2-azido-4,5,6-trimethyloxan-3-yl) acetate
PubChem CID121403642
Molecular FormulaC10H17N3O3
Molecular Weight227.26 g/mol
Exact Mass227.13
IUPAC Name(2-azido-4,5,6-trimethyloxan-3-yl) acetate
SMILESCC(=O)OC1C(N=[N+]=[N-])OC(C)C(C)C1C
InChIInChI=1S/C10H17N3O3/c1-5-6(2)9(16-8(4)14)10(12-13-11)15-7(5)3/h5-7,9-10H,1-4H3
InChIKeyOGTMZZKMXKGXMJ-UHFFFAOYSA-N
XLogP2.25
TPSA84.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

[(3S,6R)-4,5-diacetyloxy-6-azido-2-methyloxan-3-yl] acetate
CID 133118759
[(2S,4R,5R)-5-acetyloxy-4-azido-6-methyloxan-2-yl] acetate
CID 71267608
[(2R,3S,4S,5R,6S)-2-acetyloxy-3,5-diazido-6-methyloxan-4-yl] acetate
CID 23249254
[(4S,5S)-2-acetyloxy-5-azido-4,6-dimethyloxan-3-yl] acetate
CID 118933629
2-[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-azidooxan-3-yl]acetic acid
CID 86731914
[(2S,3S,4S,6R)-4-azido-6-chloro-2-methyloxan-3-yl] acetate
CID 177403737
[(2R,3R,4S,5S)-3,4-diacetyloxy-5-azidooxolan-2-yl]methyl acetate
CID 121222491
[(2R,3R,4S,5R,6S)-3,5-diazido-2-methoxy-6-methyloxan-4-yl] acetate
CID 23249240
[(3S,6R)-3,4,5-triacetyloxy-6-azidooxan-2-yl]methyl acetate
CID 59475537
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-azidooxan-2-yl]methyl acetate
CID 2725013
[(3S,5S,6S)-2-acetyloxy-4,5,6-trimethyloxan-3-yl] acetate
CID 71182491
[(2S,3R,4S,5S,6R)-4-acetyloxy-5-azido-6-bromo-2-methyloxan-3-yl] acetate
CID 139611925

Frequently Asked Questions

What is the IUPAC name of (2-azido-4,5,6-trimethyloxan-3-yl) acetate?
The IUPAC name of (2-azido-4,5,6-trimethyloxan-3-yl) acetate (CID 121403642) is (2-azido-4,5,6-trimethyloxan-3-yl) acetate.
What is the SMILES notation for (2-azido-4,5,6-trimethyloxan-3-yl) acetate?
The canonical SMILES for (2-azido-4,5,6-trimethyloxan-3-yl) acetate is CC(=O)OC1C(N=[N+]=[N-])OC(C)C(C)C1C.
What is the InChIKey of (2-azido-4,5,6-trimethyloxan-3-yl) acetate?
The InChIKey is OGTMZZKMXKGXMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O3/c1-5-6(2)9(16-8(4)14)10(12-13-11)15-7(5)3/h5-7,9-10H,1-4H3.
What are the key properties of (2-azido-4,5,6-trimethyloxan-3-yl) acetate?
(2-azido-4,5,6-trimethyloxan-3-yl) acetate has a molecular weight of 227.26 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-azido-4,5,6-trimethyloxan-3-yl) acetate is sourced from PubChem (CID 121403642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).