[(2R,3S,4R,5R,6S)-2,3,4,5-tetraacetyloxy-6-cyano-7-nitroheptyl] acetate

C18H24N2O12 — CID 11081029

IUPAC[(2R,3S,4R,5R,6S)-2,3,4,5-tetraacetyloxy-6-cyano-7-nitroheptyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](C#N)C[N+](=O)[O-]
InChIInChI=1S/C18H24N2O12/c1-9(21)28-8-15(29-10(2)22)17(31-12(4)24)18(32-13(5)25)16(30-11(3)23)14(6-19)7-20(26)27/h14-18H,7-8H2,1-5H3/t14-,15-,16-,17+,18-/m1/s1
InChIKeyLSMODWMSRRNVFD-HSFUPAIVSA-N
MW460.39 g/mol
LogP-0.31
Rot. Bonds12

About [(2R,3S,4R,5R,6S)-2,3,4,5-tetraacetyloxy-6-cyano-7-nitroheptyl] acetate

[(2R,3S,4R,5R,6S)-2,3,4,5-tetraacetyloxy-6-cyano-7-nitroheptyl] acetate (PubChem CID 11081029) has the molecular formula C18H24N2O12 and a molecular weight of 460.39 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-2,3,4,5-tetraacetyloxy-6-cyano-7-nitroheptyl] acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6S)-2,3,4,5-tetraacetyloxy-6-cyano-7-nitroheptyl] acetate
PubChem CID11081029
Molecular FormulaC18H24N2O12
Molecular Weight460.39 g/mol
Exact Mass460.13
IUPAC Name[(2R,3S,4R,5R,6S)-2,3,4,5-tetraacetyloxy-6-cyano-7-nitroheptyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](C#N)C[N+](=O)[O-]
InChIInChI=1S/C18H24N2O12/c1-9(21)28-8-15(29-10(2)22)17(31-12(4)24)18(32-13(5)25)16(30-11(3)23)14(6-19)7-20(26)27/h14-18H,7-8H2,1-5H3/t14-,15-,16-,17+,18-/m1/s1
InChIKeyLSMODWMSRRNVFD-HSFUPAIVSA-N
XLogP-0.31
TPSA198.43 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.39
LogP ≤ 5-0.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(2R,3S,4R,5R,6S)-2,3,4,5-tetraacetyloxy-6-cyano-7-nitroheptyl] acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-2,3,4,5-tetraacetyloxy-6-cyano-7-nitroheptyl] acetate?
The IUPAC name of [(2R,3S,4R,5R,6S)-2,3,4,5-tetraacetyloxy-6-cyano-7-nitroheptyl] acetate (CID 11081029) is [(2R,3S,4R,5R,6S)-2,3,4,5-tetraacetyloxy-6-cyano-7-nitroheptyl] acetate.
What is the SMILES notation for [(2R,3S,4R,5R,6S)-2,3,4,5-tetraacetyloxy-6-cyano-7-nitroheptyl] acetate?
The canonical SMILES for [(2R,3S,4R,5R,6S)-2,3,4,5-tetraacetyloxy-6-cyano-7-nitroheptyl] acetate is CC(=O)OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](C#N)C[N+](=O)[O-].
What is the InChIKey of [(2R,3S,4R,5R,6S)-2,3,4,5-tetraacetyloxy-6-cyano-7-nitroheptyl] acetate?
The InChIKey is LSMODWMSRRNVFD-HSFUPAIVSA-N. The full InChI is InChI=1S/C18H24N2O12/c1-9(21)28-8-15(29-10(2)22)17(31-12(4)24)18(32-13(5)25)16(30-11(3)23)14(6-19)7-20(26)27/h14-18H,7-8H2,1-5H3/t14-,15-,16-,17+,18-/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6S)-2,3,4,5-tetraacetyloxy-6-cyano-7-nitroheptyl] acetate?
[(2R,3S,4R,5R,6S)-2,3,4,5-tetraacetyloxy-6-cyano-7-nitroheptyl] acetate has a molecular weight of 460.39 g/mol, XLogP of -0.31, 12 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6S)-2,3,4,5-tetraacetyloxy-6-cyano-7-nitroheptyl] acetate is sourced from PubChem (CID 11081029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).