[(3R,4R)-5-acetyloxy-4-benzoyloxyselenolan-3-yl] benzoate

C20H18O6Se — CID 177411437

IUPAC[(3R,4R)-5-acetyloxy-4-benzoyloxyselenolan-3-yl] benzoate
SMILESCC(=O)OC1[Se]C[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C20H18O6Se/c1-13(21)24-20-17(26-19(23)15-10-6-3-7-11-15)16(12-27-20)25-18(22)14-8-4-2-5-9-14/h2-11,16-17,20H,12H2,1H3/t16-,17+,20?/m0/s1
InChIKeyKJUSRNVBZFRHPC-QJNHQHDKSA-N
MW433.32 g/mol
LogP2.46
Rot. Bonds5

About [(3R,4R)-5-acetyloxy-4-benzoyloxyselenolan-3-yl] benzoate

[(3R,4R)-5-acetyloxy-4-benzoyloxyselenolan-3-yl] benzoate (PubChem CID 177411437) has the molecular formula C20H18O6Se and a molecular weight of 433.32 g/mol. Its IUPAC name is [(3R,4R)-5-acetyloxy-4-benzoyloxyselenolan-3-yl] benzoate.

Molecular Properties

Compound Name[(3R,4R)-5-acetyloxy-4-benzoyloxyselenolan-3-yl] benzoate
PubChem CID177411437
Molecular FormulaC20H18O6Se
Molecular Weight433.32 g/mol
Exact Mass434.03
IUPAC Name[(3R,4R)-5-acetyloxy-4-benzoyloxyselenolan-3-yl] benzoate
SMILESCC(=O)OC1[Se]C[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C20H18O6Se/c1-13(21)24-20-17(26-19(23)15-10-6-3-7-11-15)16(12-27-20)25-18(22)14-8-4-2-5-9-14/h2-11,16-17,20H,12H2,1H3/t16-,17+,20?/m0/s1
InChIKeyKJUSRNVBZFRHPC-QJNHQHDKSA-N
XLogP2.46
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.32
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3R,4R)-5-acetyloxy-4-benzoyloxyselenolan-3-yl] benzoate 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

[(2S)-4,5-diacetyloxy-2-benzoyloxyoxolan-3-yl] benzoate
CID 58625785
[(2R,3R,4S,6R)-2-acetyloxy-3-benzoyloxy-6-methyloxan-4-yl] benzoate
CID 67552808
(4,5-dibenzoyloxycyclopent-2-en-1-yl) benzoate
CID 12660047
[(3R,4S,5R)-4,5-diacetyloxy-6-bromothian-3-yl] benzoate
CID 54067736
[(1S,3S,7R,9R)-8-acetyloxy-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-yl] benzoate
CID 139184888
(4-benzoyloxyoxolan-3-yl) benzoate
CID 123149129
(2-benzoyloxy-4-hydroxy-4-methylcyclopentyl) benzoate
CID 54070858
[(1R,2R,3S,4R,5R)-2-acetyloxy-4-benzoyloxy-6,8-dioxabicyclo[3.2.1]octan-3-yl] benzoate
CID 101241843
[(4S,5R)-2,5-dibenzoyloxyoxan-4-yl] benzoate
CID 14079539
[(1R,2S,3R,4S,5S,6R)-2-benzoyloxy-3,4,5,6-tetrahydroxycyclohexyl] benzoate
CID 11090365
[(1S,2S)-2-methyl-3-oxocyclobutyl] benzoate
CID 176887724
[(1R,3S,4R,6S)-3-benzoyloxy-2,4,5,6-tetrahydroxycyclohexyl] benzoate
CID 10862027

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-5-acetyloxy-4-benzoyloxyselenolan-3-yl] benzoate?
The IUPAC name of [(3R,4R)-5-acetyloxy-4-benzoyloxyselenolan-3-yl] benzoate (CID 177411437) is [(3R,4R)-5-acetyloxy-4-benzoyloxyselenolan-3-yl] benzoate.
What is the SMILES notation for [(3R,4R)-5-acetyloxy-4-benzoyloxyselenolan-3-yl] benzoate?
The canonical SMILES for [(3R,4R)-5-acetyloxy-4-benzoyloxyselenolan-3-yl] benzoate is CC(=O)OC1[Se]C[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(3R,4R)-5-acetyloxy-4-benzoyloxyselenolan-3-yl] benzoate?
The InChIKey is KJUSRNVBZFRHPC-QJNHQHDKSA-N. The full InChI is InChI=1S/C20H18O6Se/c1-13(21)24-20-17(26-19(23)15-10-6-3-7-11-15)16(12-27-20)25-18(22)14-8-4-2-5-9-14/h2-11,16-17,20H,12H2,1H3/t16-,17+,20?/m0/s1.
What are the key properties of [(3R,4R)-5-acetyloxy-4-benzoyloxyselenolan-3-yl] benzoate?
[(3R,4R)-5-acetyloxy-4-benzoyloxyselenolan-3-yl] benzoate has a molecular weight of 433.32 g/mol, XLogP of 2.46, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-5-acetyloxy-4-benzoyloxyselenolan-3-yl] benzoate is sourced from PubChem (CID 177411437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).