[(Z,2S,3R,4R)-2,3,4-triacetyloxy-6-phenyldiazenylhex-5-enyl] acetate

C20H24N2O8 — CID 98575148

IUPAC[(Z,2S,3R,4R)-2,3,4-triacetyloxy-6-phenyldiazenylhex-5-enyl] acetate
SMILESCC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](/C=C\N=N\c1ccccc1)OC(C)=O
InChIInChI=1S/C20H24N2O8/c1-13(23)27-12-19(29-15(3)25)20(30-16(4)26)18(28-14(2)24)10-11-21-22-17-8-6-5-7-9-17/h5-11,18-20H,12H2,1-4H3/b11-10-,22-21+/t18-,19+,20-/m1/s1
InChIKeyFEDNZHOZZFZXGV-WKGJFOMMSA-N
MW420.42 g/mol
LogP2.64
Rot. Bonds10

About [(Z,2S,3R,4R)-2,3,4-triacetyloxy-6-phenyldiazenylhex-5-enyl] acetate

[(Z,2S,3R,4R)-2,3,4-triacetyloxy-6-phenyldiazenylhex-5-enyl] acetate (PubChem CID 98575148) has the molecular formula C20H24N2O8 and a molecular weight of 420.42 g/mol. Its IUPAC name is [(Z,2S,3R,4R)-2,3,4-triacetyloxy-6-phenyldiazenylhex-5-enyl] acetate.

Molecular Properties

Compound Name[(Z,2S,3R,4R)-2,3,4-triacetyloxy-6-phenyldiazenylhex-5-enyl] acetate
PubChem CID98575148
Molecular FormulaC20H24N2O8
Molecular Weight420.42 g/mol
Exact Mass420.15
IUPAC Name[(Z,2S,3R,4R)-2,3,4-triacetyloxy-6-phenyldiazenylhex-5-enyl] acetate
SMILESCC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](/C=C\N=N\c1ccccc1)OC(C)=O
InChIInChI=1S/C20H24N2O8/c1-13(23)27-12-19(29-15(3)25)20(30-16(4)26)18(28-14(2)24)10-11-21-22-17-8-6-5-7-9-17/h5-11,18-20H,12H2,1-4H3/b11-10-,22-21+/t18-,19+,20-/m1/s1
InChIKeyFEDNZHOZZFZXGV-WKGJFOMMSA-N
XLogP2.64
TPSA129.92 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.42
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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'}

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Related Compounds

4,5,6,7-tetraacetyloxy-2-benzylhept-2-enoic acid
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(E,4R,5S,6S)-4,5,6,7-tetraacetyloxy-2-benzylhept-2-enoic acid
CID 163044731
[(2R,3S,4S)-2,3,4-triacetyloxy-5-phenylmethoxypentyl] acetate
CID 101133703
[(2S,3S,4S,5R)-2,3,4,5-tetraacetyloxy-6-oxohexyl] acetate
CID 97050225
[(2S,3S,4R,5S,6R,7S)-2,3,4,5,6,7,8-heptaacetyloxyoctyl] acetate
CID 10907981
[(2R,3S,4E,6E)-2,3-diacetyloxy-8-oxo-8-phenylocta-4,6-dienyl] acetate
CID 122399261
CID 175942758
CID 175942758
(3,4-diacetyloxy-5-phenyldiazenylpentan-2-yl) acetate
CID 91534364
[(2S,3S,4R,5S)-2,3,4,5-tetraacetyloxy-6-anilino-6-oxohexyl] acetate
CID 2817327
[(2R,3S,4R,7R,8S,9R)-2,3,4,7,8,9,10-heptaacetyloxydecyl] acetate
CID 101457438
[(2S,3S)-3,4-diacetyloxy-2-phenylmethoxybutyl] acetate
CID 10806920
[(2R,3R,4R,5S)-2,3,5,6-tetraacetyloxy-4-fluorohexyl] acetate
CID 22216924

Frequently Asked Questions

What is the IUPAC name of [(Z,2S,3R,4R)-2,3,4-triacetyloxy-6-phenyldiazenylhex-5-enyl] acetate?
The IUPAC name of [(Z,2S,3R,4R)-2,3,4-triacetyloxy-6-phenyldiazenylhex-5-enyl] acetate (CID 98575148) is [(Z,2S,3R,4R)-2,3,4-triacetyloxy-6-phenyldiazenylhex-5-enyl] acetate.
What is the SMILES notation for [(Z,2S,3R,4R)-2,3,4-triacetyloxy-6-phenyldiazenylhex-5-enyl] acetate?
The canonical SMILES for [(Z,2S,3R,4R)-2,3,4-triacetyloxy-6-phenyldiazenylhex-5-enyl] acetate is CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](/C=C\N=N\c1ccccc1)OC(C)=O.
What is the InChIKey of [(Z,2S,3R,4R)-2,3,4-triacetyloxy-6-phenyldiazenylhex-5-enyl] acetate?
The InChIKey is FEDNZHOZZFZXGV-WKGJFOMMSA-N. The full InChI is InChI=1S/C20H24N2O8/c1-13(23)27-12-19(29-15(3)25)20(30-16(4)26)18(28-14(2)24)10-11-21-22-17-8-6-5-7-9-17/h5-11,18-20H,12H2,1-4H3/b11-10-,22-21+/t18-,19+,20-/m1/s1.
What are the key properties of [(Z,2S,3R,4R)-2,3,4-triacetyloxy-6-phenyldiazenylhex-5-enyl] acetate?
[(Z,2S,3R,4R)-2,3,4-triacetyloxy-6-phenyldiazenylhex-5-enyl] acetate has a molecular weight of 420.42 g/mol, XLogP of 2.64, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,2S,3R,4R)-2,3,4-triacetyloxy-6-phenyldiazenylhex-5-enyl] acetate is sourced from PubChem (CID 98575148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).