(4,5-diacetyloxy-2-methyl-6-phenylselanyloxan-3-yl) acetate

C18H22O7Se — CID 135078121

IUPAC(4,5-diacetyloxy-2-methyl-6-phenylselanyloxan-3-yl) acetate
SMILESCC(=O)OC1C(C)OC([Se]c2ccccc2)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C18H22O7Se/c1-10-15(23-11(2)19)16(24-12(3)20)17(25-13(4)21)18(22-10)26-14-8-6-5-7-9-14/h5-10,15-18H,1-4H3
InChIKeyGKSVPKIDNZPSNR-UHFFFAOYSA-N
MW429.33 g/mol
LogP0.56
Rot. Bonds5

About (4,5-diacetyloxy-2-methyl-6-phenylselanyloxan-3-yl) acetate

(4,5-diacetyloxy-2-methyl-6-phenylselanyloxan-3-yl) acetate (PubChem CID 135078121) has the molecular formula C18H22O7Se and a molecular weight of 429.33 g/mol. Its IUPAC name is (4,5-diacetyloxy-2-methyl-6-phenylselanyloxan-3-yl) acetate.

Molecular Properties

Compound Name(4,5-diacetyloxy-2-methyl-6-phenylselanyloxan-3-yl) acetate
PubChem CID135078121
Molecular FormulaC18H22O7Se
Molecular Weight429.33 g/mol
Exact Mass430.05
IUPAC Name(4,5-diacetyloxy-2-methyl-6-phenylselanyloxan-3-yl) acetate
SMILESCC(=O)OC1C(C)OC([Se]c2ccccc2)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C18H22O7Se/c1-10-15(23-11(2)19)16(24-12(3)20)17(25-13(4)21)18(22-10)26-14-8-6-5-7-9-14/h5-10,15-18H,1-4H3
InChIKeyGKSVPKIDNZPSNR-UHFFFAOYSA-N
XLogP0.56
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.33
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3R,4S,5R)-3,4-diacetyloxy-5-phenylselanyloxolan-2-yl]methyl acetate
CID 10693172
[(2R,3R,4R,5R,6R)-3,4-diacetyloxy-5-hydroxy-6-phenylselanyloxan-2-yl]methyl acetate
CID 10939193
[(2S,3R,4R,5R,6S)-4,5-diacetyloxy-6-[[(1S,2S,4R,5S,6S)-5-chloro-3-oxo-6-phenylselanyl-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-2-methyloxan-3-yl] acetate
CID 101154104
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-(hydroxymethyl)-6-phenylselanyloxan-4-yl]oxyoxan-2-yl]methyl acetate
CID 11389037
[(2S,3S,4R,5R,6R)-4,5-diacetyloxy-2-methyl-6-phenylmethoxyoxan-3-yl] acetate
CID 2747755
[(2S,3S,4R,5R)-4,5-diacetyloxy-6-hydroxy-2-methyloxan-3-yl] acetate
CID 10979133
[(3S,6R)-4,5-diacetyloxy-6-hydroxy-2-methyloxan-3-yl] acetate
CID 129095023
[(3S,4S,6S)-4,5-diacetyloxy-6-hydroxy-2-methyloxan-3-yl] acetate
CID 91104690
[(2S,3S,4S,5R,6R)-4,5-diacetyloxy-6-hydroxy-2-methyloxan-3-yl] acetate
CID 71486314
[(3S,4S)-4,5-diacetyloxy-6-hydroxy-2-methyloxan-3-yl] acetate
CID 71121686
[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-phenylselanyloxan-2-yl]methyl acetate
CID 10005626
[(2S,3S,4R,5R)-4-acetyloxy-5-carboxyoxy-6-hydroxy-2-methyloxan-3-yl] acetate
CID 134938300

Frequently Asked Questions

What is the IUPAC name of (4,5-diacetyloxy-2-methyl-6-phenylselanyloxan-3-yl) acetate?
The IUPAC name of (4,5-diacetyloxy-2-methyl-6-phenylselanyloxan-3-yl) acetate (CID 135078121) is (4,5-diacetyloxy-2-methyl-6-phenylselanyloxan-3-yl) acetate.
What is the SMILES notation for (4,5-diacetyloxy-2-methyl-6-phenylselanyloxan-3-yl) acetate?
The canonical SMILES for (4,5-diacetyloxy-2-methyl-6-phenylselanyloxan-3-yl) acetate is CC(=O)OC1C(C)OC([Se]c2ccccc2)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of (4,5-diacetyloxy-2-methyl-6-phenylselanyloxan-3-yl) acetate?
The InChIKey is GKSVPKIDNZPSNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O7Se/c1-10-15(23-11(2)19)16(24-12(3)20)17(25-13(4)21)18(22-10)26-14-8-6-5-7-9-14/h5-10,15-18H,1-4H3.
What are the key properties of (4,5-diacetyloxy-2-methyl-6-phenylselanyloxan-3-yl) acetate?
(4,5-diacetyloxy-2-methyl-6-phenylselanyloxan-3-yl) acetate has a molecular weight of 429.33 g/mol, XLogP of 0.56, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-diacetyloxy-2-methyl-6-phenylselanyloxan-3-yl) acetate is sourced from PubChem (CID 135078121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).