[(3R,5S)-3,5-diacetyloxy-1,7-didiazo-2,6-dioxoheptan-4-yl] acetate

C13H14N4O8 — CID 92528632

IUPAC[(3R,5S)-3,5-diacetyloxy-1,7-didiazo-2,6-dioxoheptan-4-yl] acetate
SMILESCC(=O)OC([C@H](OC(C)=O)C(=O)C=[N+]=[N-])[C@@H](OC(C)=O)C(=O)C=[N+]=[N-]
InChIInChI=1S/C13H14N4O8/c1-6(18)23-11(9(21)4-16-14)13(25-8(3)20)12(24-7(2)19)10(22)5-17-15/h4-5,11-13H,1-3H3/t11-,12+,13?
InChIKeyPWMLOHHAGDIDHP-FUNVUKJBSA-N
MW354.28 g/mol
LogP-1.48
Rot. Bonds9

About [(3R,5S)-3,5-diacetyloxy-1,7-didiazo-2,6-dioxoheptan-4-yl] acetate

[(3R,5S)-3,5-diacetyloxy-1,7-didiazo-2,6-dioxoheptan-4-yl] acetate (PubChem CID 92528632) has the molecular formula C13H14N4O8 and a molecular weight of 354.28 g/mol. Its IUPAC name is [(3R,5S)-3,5-diacetyloxy-1,7-didiazo-2,6-dioxoheptan-4-yl] acetate.

Molecular Properties

Compound Name[(3R,5S)-3,5-diacetyloxy-1,7-didiazo-2,6-dioxoheptan-4-yl] acetate
PubChem CID92528632
Molecular FormulaC13H14N4O8
Molecular Weight354.28 g/mol
Exact Mass354.08
IUPAC Name[(3R,5S)-3,5-diacetyloxy-1,7-didiazo-2,6-dioxoheptan-4-yl] acetate
SMILESCC(=O)OC([C@H](OC(C)=O)C(=O)C=[N+]=[N-])[C@@H](OC(C)=O)C(=O)C=[N+]=[N-]
InChIInChI=1S/C13H14N4O8/c1-6(18)23-11(9(21)4-16-14)13(25-8(3)20)12(24-7(2)19)10(22)5-17-15/h4-5,11-13H,1-3H3/t11-,12+,13?
InChIKeyPWMLOHHAGDIDHP-FUNVUKJBSA-N
XLogP-1.48
TPSA185.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.28
LogP ≤ 5-1.48
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': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze [(3R,5S)-3,5-diacetyloxy-1,7-didiazo-2,6-dioxoheptan-4-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,4R)-2,4-diacetyloxy-1,5-bis(methylamino)-1,5-dioxopentan-3-yl] acetate
CID 102499783
(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxyhexanedioic acid
CID 99723141
propan-2-yl acetate;hydrochloride
CID 87336432
(2R,3R)-2,3-diacetyloxybutanedioic acid
CID 2060943
[(2S,3S,4S,5R)-3,4,5-triacetyloxyhexan-2-yl] acetate
CID 92643864
propane;propan-2-yl acetate
CID 23325886
1-diazo-3,3-dimethylpentane-2,4-dione
CID 71363060
2,6-dimethylhepta-2,5-dien-4-yl acetate
CID 3085759
[(2S,3S,4R)-4-hydroxy-2-methyl-1-oxopentan-3-yl] acetate
CID 131863701
dipropan-2-yl 2-diazopropanedioate
CID 102531779
3-diazo-1-methoxy-1-phenylpropan-2-one
CID 86139518
(4-acetyloxy-5-methylhex-1-en-3-yl) acetate
CID 123347745

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-3,5-diacetyloxy-1,7-didiazo-2,6-dioxoheptan-4-yl] acetate?
The IUPAC name of [(3R,5S)-3,5-diacetyloxy-1,7-didiazo-2,6-dioxoheptan-4-yl] acetate (CID 92528632) is [(3R,5S)-3,5-diacetyloxy-1,7-didiazo-2,6-dioxoheptan-4-yl] acetate.
What is the SMILES notation for [(3R,5S)-3,5-diacetyloxy-1,7-didiazo-2,6-dioxoheptan-4-yl] acetate?
The canonical SMILES for [(3R,5S)-3,5-diacetyloxy-1,7-didiazo-2,6-dioxoheptan-4-yl] acetate is CC(=O)OC([C@H](OC(C)=O)C(=O)C=[N+]=[N-])[C@@H](OC(C)=O)C(=O)C=[N+]=[N-].
What is the InChIKey of [(3R,5S)-3,5-diacetyloxy-1,7-didiazo-2,6-dioxoheptan-4-yl] acetate?
The InChIKey is PWMLOHHAGDIDHP-FUNVUKJBSA-N. The full InChI is InChI=1S/C13H14N4O8/c1-6(18)23-11(9(21)4-16-14)13(25-8(3)20)12(24-7(2)19)10(22)5-17-15/h4-5,11-13H,1-3H3/t11-,12+,13?.
What are the key properties of [(3R,5S)-3,5-diacetyloxy-1,7-didiazo-2,6-dioxoheptan-4-yl] acetate?
[(3R,5S)-3,5-diacetyloxy-1,7-didiazo-2,6-dioxoheptan-4-yl] acetate has a molecular weight of 354.28 g/mol, XLogP of -1.48, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-3,5-diacetyloxy-1,7-didiazo-2,6-dioxoheptan-4-yl] acetate is sourced from PubChem (CID 92528632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).