[(2R,3R,4R,5R,6R)-3,5-diacetyloxy-4-azido-6-propa-1,2-dienyloxan-2-yl]methyl acetate

C15H19N3O7 — CID 156643704

IUPAC[(2R,3R,4R,5R,6R)-3,5-diacetyloxy-4-azido-6-propa-1,2-dienyloxan-2-yl]methyl acetate
SMILESC=C=C[C@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](N=[N+]=[N-])[C@H]1OC(C)=O
InChIInChI=1S/C15H19N3O7/c1-5-6-11-14(23-9(3)20)13(17-18-16)15(24-10(4)21)12(25-11)7-22-8(2)19/h6,11-15H,1,7H2,2-4H3/t11-,12-,13-,14+,15+/m1/s1
InChIKeyQERPWVMXKKHQQV-ZSAUSMIDSA-N
MW353.33 g/mol
LogP1.20
Rot. Bonds6

About [(2R,3R,4R,5R,6R)-3,5-diacetyloxy-4-azido-6-propa-1,2-dienyloxan-2-yl]methyl acetate

[(2R,3R,4R,5R,6R)-3,5-diacetyloxy-4-azido-6-propa-1,2-dienyloxan-2-yl]methyl acetate (PubChem CID 156643704) has the molecular formula C15H19N3O7 and a molecular weight of 353.33 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6R)-3,5-diacetyloxy-4-azido-6-propa-1,2-dienyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R,6R)-3,5-diacetyloxy-4-azido-6-propa-1,2-dienyloxan-2-yl]methyl acetate
PubChem CID156643704
Molecular FormulaC15H19N3O7
Molecular Weight353.33 g/mol
Exact Mass353.12
IUPAC Name[(2R,3R,4R,5R,6R)-3,5-diacetyloxy-4-azido-6-propa-1,2-dienyloxan-2-yl]methyl acetate
SMILESC=C=C[C@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](N=[N+]=[N-])[C@H]1OC(C)=O
InChIInChI=1S/C15H19N3O7/c1-5-6-11-14(23-9(3)20)13(17-18-16)15(24-10(4)21)12(25-11)7-22-8(2)19/h6,11-15H,1,7H2,2-4H3/t11-,12-,13-,14+,15+/m1/s1
InChIKeyQERPWVMXKKHQQV-ZSAUSMIDSA-N
XLogP1.20
TPSA136.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.33
LogP ≤ 51.20
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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6R)-3,5-diacetyloxy-4-azido-6-propa-1,2-dienyloxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5R,6R)-3,5-diacetyloxy-4-azido-6-propa-1,2-dienyloxan-2-yl]methyl acetate (CID 156643704) is [(2R,3R,4R,5R,6R)-3,5-diacetyloxy-4-azido-6-propa-1,2-dienyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5R,6R)-3,5-diacetyloxy-4-azido-6-propa-1,2-dienyloxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5R,6R)-3,5-diacetyloxy-4-azido-6-propa-1,2-dienyloxan-2-yl]methyl acetate is C=C=C[C@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](N=[N+]=[N-])[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R,5R,6R)-3,5-diacetyloxy-4-azido-6-propa-1,2-dienyloxan-2-yl]methyl acetate?
The InChIKey is QERPWVMXKKHQQV-ZSAUSMIDSA-N. The full InChI is InChI=1S/C15H19N3O7/c1-5-6-11-14(23-9(3)20)13(17-18-16)15(24-10(4)21)12(25-11)7-22-8(2)19/h6,11-15H,1,7H2,2-4H3/t11-,12-,13-,14+,15+/m1/s1.
What are the key properties of [(2R,3R,4R,5R,6R)-3,5-diacetyloxy-4-azido-6-propa-1,2-dienyloxan-2-yl]methyl acetate?
[(2R,3R,4R,5R,6R)-3,5-diacetyloxy-4-azido-6-propa-1,2-dienyloxan-2-yl]methyl acetate has a molecular weight of 353.33 g/mol, XLogP of 1.20, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R,6R)-3,5-diacetyloxy-4-azido-6-propa-1,2-dienyloxan-2-yl]methyl acetate is sourced from PubChem (CID 156643704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).