[(2R,3S,4S)-4-acetyloxy-2-[(1S)-1-methylsulfonyloxyethyl]-3-phenylmethoxyoxolan-2-yl]methyl acetate

C19H26O9S — CID 146028794

IUPAC[(2R,3S,4S)-4-acetyloxy-2-[(1S)-1-methylsulfonyloxyethyl]-3-phenylmethoxyoxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@]1([C@H](C)OS(C)(=O)=O)OC[C@H](OC(C)=O)[C@@H]1OCc1ccccc1
InChIInChI=1S/C19H26O9S/c1-13(28-29(4,22)23)19(12-25-14(2)20)18(17(11-26-19)27-15(3)21)24-10-16-8-6-5-7-9-16/h5-9,13,17-18H,10-12H2,1-4H3/t13-,17-,18-,19-/m0/s1
InChIKeyOLTGCSKNLYWTFJ-VKOGCVSHSA-N
MW430.48 g/mol
LogP1.20
Rot. Bonds9

About [(2R,3S,4S)-4-acetyloxy-2-[(1S)-1-methylsulfonyloxyethyl]-3-phenylmethoxyoxolan-2-yl]methyl acetate

[(2R,3S,4S)-4-acetyloxy-2-[(1S)-1-methylsulfonyloxyethyl]-3-phenylmethoxyoxolan-2-yl]methyl acetate (PubChem CID 146028794) has the molecular formula C19H26O9S and a molecular weight of 430.48 g/mol. Its IUPAC name is [(2R,3S,4S)-4-acetyloxy-2-[(1S)-1-methylsulfonyloxyethyl]-3-phenylmethoxyoxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4S)-4-acetyloxy-2-[(1S)-1-methylsulfonyloxyethyl]-3-phenylmethoxyoxolan-2-yl]methyl acetate
PubChem CID146028794
Molecular FormulaC19H26O9S
Molecular Weight430.48 g/mol
Exact Mass430.13
IUPAC Name[(2R,3S,4S)-4-acetyloxy-2-[(1S)-1-methylsulfonyloxyethyl]-3-phenylmethoxyoxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@]1([C@H](C)OS(C)(=O)=O)OC[C@H](OC(C)=O)[C@@H]1OCc1ccccc1
InChIInChI=1S/C19H26O9S/c1-13(28-29(4,22)23)19(12-25-14(2)20)18(17(11-26-19)27-15(3)21)24-10-16-8-6-5-7-9-16/h5-9,13,17-18H,10-12H2,1-4H3/t13-,17-,18-,19-/m0/s1
InChIKeyOLTGCSKNLYWTFJ-VKOGCVSHSA-N
XLogP1.20
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(3S,5S)-2-acetyloxy-5-(methylsulfonyloxymethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
CID 58879645
[(2S,3S,4R,5R)-4,5-diacetyloxy-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolan-2-yl]methyl acetate
CID 66906843
[(2R,3R,4S,5R)-2-acetyloxy-5-(methylsulfonylmethyl)-5-(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] acetate
CID 87900993
[(5R,7R,8R)-7-acetyloxy-8-phenylmethoxy-3,6-dioxabicyclo[3.2.1]octan-5-yl]methyl acetate
CID 91071180
[(3S,4S,5S)-5-acetyloxy-2-hydroxy-1-methoxy-1-oxo-3,4-bis(phenylmethoxy)-1λ5-phosphinan-2-yl]methyl acetate
CID 101272986
[(5R)-5-acetyl-4-phenylmethoxy-5-(phenylmethoxymethyl)-1,2-oxazolidin-3-yl] acetate
CID 138708722
benzyl acetate
CID 8785
[(1S,3aS,5aS,6R,7S,8S,9R,9aS,9bR)-6,7,8,9-tetrakis(phenylmethoxy)-1,2,3a,5a,6,7,8,9,9a,9b-decahydrobenzo[e][1]benzofuran-1-yl] acetate
CID 102309358
[(1S,2R,3R,4S,5S,6R)-2-acetyloxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] 2-hydroxyacetate
CID 10952364
[3,4,5-tris(phenylmethoxy)oxan-2-yl] acetate
CID 73019389
[(3R)-3-phenylmethoxyoxolan-2-yl] acetate
CID 134857022
[(3R,4S,5R)-2-acetyloxy-5-(1-azidoethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
CID 135235571

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S)-4-acetyloxy-2-[(1S)-1-methylsulfonyloxyethyl]-3-phenylmethoxyoxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4S)-4-acetyloxy-2-[(1S)-1-methylsulfonyloxyethyl]-3-phenylmethoxyoxolan-2-yl]methyl acetate (CID 146028794) is [(2R,3S,4S)-4-acetyloxy-2-[(1S)-1-methylsulfonyloxyethyl]-3-phenylmethoxyoxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4S)-4-acetyloxy-2-[(1S)-1-methylsulfonyloxyethyl]-3-phenylmethoxyoxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4S)-4-acetyloxy-2-[(1S)-1-methylsulfonyloxyethyl]-3-phenylmethoxyoxolan-2-yl]methyl acetate is CC(=O)OC[C@@]1([C@H](C)OS(C)(=O)=O)OC[C@H](OC(C)=O)[C@@H]1OCc1ccccc1.
What is the InChIKey of [(2R,3S,4S)-4-acetyloxy-2-[(1S)-1-methylsulfonyloxyethyl]-3-phenylmethoxyoxolan-2-yl]methyl acetate?
The InChIKey is OLTGCSKNLYWTFJ-VKOGCVSHSA-N. The full InChI is InChI=1S/C19H26O9S/c1-13(28-29(4,22)23)19(12-25-14(2)20)18(17(11-26-19)27-15(3)21)24-10-16-8-6-5-7-9-16/h5-9,13,17-18H,10-12H2,1-4H3/t13-,17-,18-,19-/m0/s1.
What are the key properties of [(2R,3S,4S)-4-acetyloxy-2-[(1S)-1-methylsulfonyloxyethyl]-3-phenylmethoxyoxolan-2-yl]methyl acetate?
[(2R,3S,4S)-4-acetyloxy-2-[(1S)-1-methylsulfonyloxyethyl]-3-phenylmethoxyoxolan-2-yl]methyl acetate has a molecular weight of 430.48 g/mol, XLogP of 1.20, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S)-4-acetyloxy-2-[(1S)-1-methylsulfonyloxyethyl]-3-phenylmethoxyoxolan-2-yl]methyl acetate is sourced from PubChem (CID 146028794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).