[(3R,4R,5R,6R)-4,5-diacetyloxy-6-(azidomethyl)-2-prop-2-enyloxan-3-yl] acetate

C15H21N3O7 — CID 15279667

IUPAC[(3R,4R,5R,6R)-4,5-diacetyloxy-6-(azidomethyl)-2-prop-2-enyloxan-3-yl] acetate
SMILESC=CCC1O[C@H](CN=[N+]=[N-])[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C15H21N3O7/c1-5-6-11-13(22-8(2)19)15(24-10(4)21)14(23-9(3)20)12(25-11)7-17-18-16/h5,11-15H,1,6-7H2,2-4H3/t11?,12-,13-,14-,15-/m1/s1
InChIKeyOOZFOXUGDCNIQH-XSISWNRUSA-N
MW355.35 g/mol
LogP1.44
Rot. Bonds7

About [(3R,4R,5R,6R)-4,5-diacetyloxy-6-(azidomethyl)-2-prop-2-enyloxan-3-yl] acetate

[(3R,4R,5R,6R)-4,5-diacetyloxy-6-(azidomethyl)-2-prop-2-enyloxan-3-yl] acetate (PubChem CID 15279667) has the molecular formula C15H21N3O7 and a molecular weight of 355.35 g/mol. Its IUPAC name is [(3R,4R,5R,6R)-4,5-diacetyloxy-6-(azidomethyl)-2-prop-2-enyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4R,5R,6R)-4,5-diacetyloxy-6-(azidomethyl)-2-prop-2-enyloxan-3-yl] acetate
PubChem CID15279667
Molecular FormulaC15H21N3O7
Molecular Weight355.35 g/mol
Exact Mass355.14
IUPAC Name[(3R,4R,5R,6R)-4,5-diacetyloxy-6-(azidomethyl)-2-prop-2-enyloxan-3-yl] acetate
SMILESC=CCC1O[C@H](CN=[N+]=[N-])[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C15H21N3O7/c1-5-6-11-13(22-8(2)19)15(24-10(4)21)14(23-9(3)20)12(25-11)7-17-18-16/h5,11-15H,1,6-7H2,2-4H3/t11?,12-,13-,14-,15-/m1/s1
InChIKeyOOZFOXUGDCNIQH-XSISWNRUSA-N
XLogP1.44
TPSA136.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5R,6R)-4,5-diacetyloxy-6-(azidomethyl)-2-prop-2-enyloxan-3-yl] acetate?
The IUPAC name of [(3R,4R,5R,6R)-4,5-diacetyloxy-6-(azidomethyl)-2-prop-2-enyloxan-3-yl] acetate (CID 15279667) is [(3R,4R,5R,6R)-4,5-diacetyloxy-6-(azidomethyl)-2-prop-2-enyloxan-3-yl] acetate.
What is the SMILES notation for [(3R,4R,5R,6R)-4,5-diacetyloxy-6-(azidomethyl)-2-prop-2-enyloxan-3-yl] acetate?
The canonical SMILES for [(3R,4R,5R,6R)-4,5-diacetyloxy-6-(azidomethyl)-2-prop-2-enyloxan-3-yl] acetate is C=CCC1O[C@H](CN=[N+]=[N-])[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(3R,4R,5R,6R)-4,5-diacetyloxy-6-(azidomethyl)-2-prop-2-enyloxan-3-yl] acetate?
The InChIKey is OOZFOXUGDCNIQH-XSISWNRUSA-N. The full InChI is InChI=1S/C15H21N3O7/c1-5-6-11-13(22-8(2)19)15(24-10(4)21)14(23-9(3)20)12(25-11)7-17-18-16/h5,11-15H,1,6-7H2,2-4H3/t11?,12-,13-,14-,15-/m1/s1.
What are the key properties of [(3R,4R,5R,6R)-4,5-diacetyloxy-6-(azidomethyl)-2-prop-2-enyloxan-3-yl] acetate?
[(3R,4R,5R,6R)-4,5-diacetyloxy-6-(azidomethyl)-2-prop-2-enyloxan-3-yl] acetate has a molecular weight of 355.35 g/mol, XLogP of 1.44, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5R,6R)-4,5-diacetyloxy-6-(azidomethyl)-2-prop-2-enyloxan-3-yl] acetate is sourced from PubChem (CID 15279667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).