[(3R,4S,5R,6R)-4,5-diacetyloxy-6-(3-oxo-1,2-benzoselenazol-2-yl)oxan-3-yl] acetate

C18H19NO8Se — CID 162677501

IUPAC[(3R,4S,5R,6R)-4,5-diacetyloxy-6-(3-oxo-1,2-benzoselenazol-2-yl)oxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)CO[C@H]1n1[se]c2ccccc2c1=O
InChIInChI=1S/C18H19NO8Se/c1-9(20)25-13-8-24-18(16(27-11(3)22)15(13)26-10(2)21)19-17(23)12-6-4-5-7-14(12)28-19/h4-7,13,15-16,18H,8H2,1-3H3/t13-,15+,16-,18-/m1/s1
InChIKeyKHDBNJXZNPRRPX-NOVWEMISSA-N
MW456.31 g/mol
LogP0.38
Rot. Bonds4

About [(3R,4S,5R,6R)-4,5-diacetyloxy-6-(3-oxo-1,2-benzoselenazol-2-yl)oxan-3-yl] acetate

[(3R,4S,5R,6R)-4,5-diacetyloxy-6-(3-oxo-1,2-benzoselenazol-2-yl)oxan-3-yl] acetate (PubChem CID 162677501) has the molecular formula C18H19NO8Se and a molecular weight of 456.31 g/mol. Its IUPAC name is [(3R,4S,5R,6R)-4,5-diacetyloxy-6-(3-oxo-1,2-benzoselenazol-2-yl)oxan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4S,5R,6R)-4,5-diacetyloxy-6-(3-oxo-1,2-benzoselenazol-2-yl)oxan-3-yl] acetate
PubChem CID162677501
Molecular FormulaC18H19NO8Se
Molecular Weight456.31 g/mol
Exact Mass457.03
IUPAC Name[(3R,4S,5R,6R)-4,5-diacetyloxy-6-(3-oxo-1,2-benzoselenazol-2-yl)oxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)CO[C@H]1n1[se]c2ccccc2c1=O
InChIInChI=1S/C18H19NO8Se/c1-9(20)25-13-8-24-18(16(27-11(3)22)15(13)26-10(2)21)19-17(23)12-6-4-5-7-14(12)28-19/h4-7,13,15-16,18H,8H2,1-3H3/t13-,15+,16-,18-/m1/s1
InChIKeyKHDBNJXZNPRRPX-NOVWEMISSA-N
XLogP0.38
TPSA110.13 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.31
LogP ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze [(3R,4S,5R,6R)-4,5-diacetyloxy-6-(3-oxo-1,2-benzoselenazol-2-yl)oxan-3-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

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R,6R)-4,5-diacetyloxy-6-(3-oxo-1,2-benzoselenazol-2-yl)oxan-3-yl] acetate?
The IUPAC name of [(3R,4S,5R,6R)-4,5-diacetyloxy-6-(3-oxo-1,2-benzoselenazol-2-yl)oxan-3-yl] acetate (CID 162677501) is [(3R,4S,5R,6R)-4,5-diacetyloxy-6-(3-oxo-1,2-benzoselenazol-2-yl)oxan-3-yl] acetate.
What is the SMILES notation for [(3R,4S,5R,6R)-4,5-diacetyloxy-6-(3-oxo-1,2-benzoselenazol-2-yl)oxan-3-yl] acetate?
The canonical SMILES for [(3R,4S,5R,6R)-4,5-diacetyloxy-6-(3-oxo-1,2-benzoselenazol-2-yl)oxan-3-yl] acetate is CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)CO[C@H]1n1[se]c2ccccc2c1=O.
What is the InChIKey of [(3R,4S,5R,6R)-4,5-diacetyloxy-6-(3-oxo-1,2-benzoselenazol-2-yl)oxan-3-yl] acetate?
The InChIKey is KHDBNJXZNPRRPX-NOVWEMISSA-N. The full InChI is InChI=1S/C18H19NO8Se/c1-9(20)25-13-8-24-18(16(27-11(3)22)15(13)26-10(2)21)19-17(23)12-6-4-5-7-14(12)28-19/h4-7,13,15-16,18H,8H2,1-3H3/t13-,15+,16-,18-/m1/s1.
What are the key properties of [(3R,4S,5R,6R)-4,5-diacetyloxy-6-(3-oxo-1,2-benzoselenazol-2-yl)oxan-3-yl] acetate?
[(3R,4S,5R,6R)-4,5-diacetyloxy-6-(3-oxo-1,2-benzoselenazol-2-yl)oxan-3-yl] acetate has a molecular weight of 456.31 g/mol, XLogP of 0.38, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5R,6R)-4,5-diacetyloxy-6-(3-oxo-1,2-benzoselenazol-2-yl)oxan-3-yl] acetate is sourced from PubChem (CID 162677501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).