[(3S,4S,5S,6R)-4,5,6-triacetyloxy-3-azidocyclohexen-1-yl]methyl acetate

C15H19N3O8 — CID 14018177

IUPAC[(3S,4S,5S,6R)-4,5,6-triacetyloxy-3-azidocyclohexen-1-yl]methyl acetate
SMILESCC(=O)OCC1=C[C@H](N=[N+]=[N-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C15H19N3O8/c1-7(19)23-6-11-5-12(17-18-16)14(25-9(3)21)15(26-10(4)22)13(11)24-8(2)20/h5,12-15H,6H2,1-4H3/t12-,13+,14-,15-/m0/s1
InChIKeyWTNLHGPBVAMDFT-XGUBFFRZSA-N
MW369.33 g/mol
LogP0.96
Rot. Bonds6

About [(3S,4S,5S,6R)-4,5,6-triacetyloxy-3-azidocyclohexen-1-yl]methyl acetate

[(3S,4S,5S,6R)-4,5,6-triacetyloxy-3-azidocyclohexen-1-yl]methyl acetate (PubChem CID 14018177) has the molecular formula C15H19N3O8 and a molecular weight of 369.33 g/mol. Its IUPAC name is [(3S,4S,5S,6R)-4,5,6-triacetyloxy-3-azidocyclohexen-1-yl]methyl acetate.

Molecular Properties

Compound Name[(3S,4S,5S,6R)-4,5,6-triacetyloxy-3-azidocyclohexen-1-yl]methyl acetate
PubChem CID14018177
Molecular FormulaC15H19N3O8
Molecular Weight369.33 g/mol
Exact Mass369.12
IUPAC Name[(3S,4S,5S,6R)-4,5,6-triacetyloxy-3-azidocyclohexen-1-yl]methyl acetate
SMILESCC(=O)OCC1=C[C@H](N=[N+]=[N-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C15H19N3O8/c1-7(19)23-6-11-5-12(17-18-16)14(25-9(3)21)15(26-10(4)22)13(11)24-8(2)20/h5,12-15H,6H2,1-4H3/t12-,13+,14-,15-/m0/s1
InChIKeyWTNLHGPBVAMDFT-XGUBFFRZSA-N
XLogP0.96
TPSA153.96 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.33
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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Related Compounds

[(3S,4S,5S,6R)-4,5,6-triacetyloxy-3-aminocyclohexen-1-yl]methyl acetate
CID 100975877
[(2R,3R,4R,5R,6R)-3,5-diacetyloxy-4-azido-6-propa-1,2-dienyloxan-2-yl]methyl acetate
CID 156643704
[(2R,3R,5R,6R)-3,5-diacetyloxy-4-azido-6-propa-1,2-dienyloxan-2-yl]methyl acetate
CID 170219424
(3aS,4R,7S,7aS)-7-azido-4-(methoxymethoxy)-5-(methoxymethoxymethyl)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole
CID 10520383

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,5S,6R)-4,5,6-triacetyloxy-3-azidocyclohexen-1-yl]methyl acetate?
The IUPAC name of [(3S,4S,5S,6R)-4,5,6-triacetyloxy-3-azidocyclohexen-1-yl]methyl acetate (CID 14018177) is [(3S,4S,5S,6R)-4,5,6-triacetyloxy-3-azidocyclohexen-1-yl]methyl acetate.
What is the SMILES notation for [(3S,4S,5S,6R)-4,5,6-triacetyloxy-3-azidocyclohexen-1-yl]methyl acetate?
The canonical SMILES for [(3S,4S,5S,6R)-4,5,6-triacetyloxy-3-azidocyclohexen-1-yl]methyl acetate is CC(=O)OCC1=C[C@H](N=[N+]=[N-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(3S,4S,5S,6R)-4,5,6-triacetyloxy-3-azidocyclohexen-1-yl]methyl acetate?
The InChIKey is WTNLHGPBVAMDFT-XGUBFFRZSA-N. The full InChI is InChI=1S/C15H19N3O8/c1-7(19)23-6-11-5-12(17-18-16)14(25-9(3)21)15(26-10(4)22)13(11)24-8(2)20/h5,12-15H,6H2,1-4H3/t12-,13+,14-,15-/m0/s1.
What are the key properties of [(3S,4S,5S,6R)-4,5,6-triacetyloxy-3-azidocyclohexen-1-yl]methyl acetate?
[(3S,4S,5S,6R)-4,5,6-triacetyloxy-3-azidocyclohexen-1-yl]methyl acetate has a molecular weight of 369.33 g/mol, XLogP of 0.96, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,5S,6R)-4,5,6-triacetyloxy-3-azidocyclohexen-1-yl]methyl acetate is sourced from PubChem (CID 14018177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).