(3,4-diacetyloxy-5-azido-6-prop-2-enyloxan-2-yl)methyl acetate

C15H21N3O7 — CID 166975571

IUPAC(3,4-diacetyloxy-5-azido-6-prop-2-enyloxan-2-yl)methyl acetate
SMILESC=CCC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1N=[N+]=[N-]
InChIInChI=1S/C15H21N3O7/c1-5-6-11-13(17-18-16)15(24-10(4)21)14(23-9(3)20)12(25-11)7-22-8(2)19/h5,11-15H,1,6-7H2,2-4H3
InChIKeyKCRUHYNHEGCEFH-UHFFFAOYSA-N
MW355.35 g/mol
LogP1.44
Rot. Bonds7

About (3,4-diacetyloxy-5-azido-6-prop-2-enyloxan-2-yl)methyl acetate

(3,4-diacetyloxy-5-azido-6-prop-2-enyloxan-2-yl)methyl acetate (PubChem CID 166975571) has the molecular formula C15H21N3O7 and a molecular weight of 355.35 g/mol. Its IUPAC name is (3,4-diacetyloxy-5-azido-6-prop-2-enyloxan-2-yl)methyl acetate.

Molecular Properties

Compound Name(3,4-diacetyloxy-5-azido-6-prop-2-enyloxan-2-yl)methyl acetate
PubChem CID166975571
Molecular FormulaC15H21N3O7
Molecular Weight355.35 g/mol
Exact Mass355.14
IUPAC Name(3,4-diacetyloxy-5-azido-6-prop-2-enyloxan-2-yl)methyl acetate
SMILESC=CCC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1N=[N+]=[N-]
InChIInChI=1S/C15H21N3O7/c1-5-6-11-13(17-18-16)15(24-10(4)21)14(23-9(3)20)12(25-11)7-22-8(2)19/h5,11-15H,1,6-7H2,2-4H3
InChIKeyKCRUHYNHEGCEFH-UHFFFAOYSA-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 (3,4-diacetyloxy-5-azido-6-prop-2-enyloxan-2-yl)methyl acetate?
The IUPAC name of (3,4-diacetyloxy-5-azido-6-prop-2-enyloxan-2-yl)methyl acetate (CID 166975571) is (3,4-diacetyloxy-5-azido-6-prop-2-enyloxan-2-yl)methyl acetate.
What is the SMILES notation for (3,4-diacetyloxy-5-azido-6-prop-2-enyloxan-2-yl)methyl acetate?
The canonical SMILES for (3,4-diacetyloxy-5-azido-6-prop-2-enyloxan-2-yl)methyl acetate is C=CCC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1N=[N+]=[N-].
What is the InChIKey of (3,4-diacetyloxy-5-azido-6-prop-2-enyloxan-2-yl)methyl acetate?
The InChIKey is KCRUHYNHEGCEFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O7/c1-5-6-11-13(17-18-16)15(24-10(4)21)14(23-9(3)20)12(25-11)7-22-8(2)19/h5,11-15H,1,6-7H2,2-4H3.
What are the key properties of (3,4-diacetyloxy-5-azido-6-prop-2-enyloxan-2-yl)methyl acetate?
(3,4-diacetyloxy-5-azido-6-prop-2-enyloxan-2-yl)methyl 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 (3,4-diacetyloxy-5-azido-6-prop-2-enyloxan-2-yl)methyl acetate is sourced from PubChem (CID 166975571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).