[(2R,3R,4R)-4-acetyloxy-5-hydroxy-2-[(4-methylphenoxy)methyl]-5-(methylsulfonyloxymethyl)oxolan-3-yl] acetate

C18H24O10S — CID 171121852

IUPAC[(2R,3R,4R)-4-acetyloxy-5-hydroxy-2-[(4-methylphenoxy)methyl]-5-(methylsulfonyloxymethyl)oxolan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H](OC(C)=O)C(O)(COS(C)(=O)=O)O[C@@H]1COc1ccc(C)cc1
InChIInChI=1S/C18H24O10S/c1-11-5-7-14(8-6-11)24-9-15-16(26-12(2)19)17(27-13(3)20)18(21,28-15)10-25-29(4,22)23/h5-8,15-17,21H,9-10H2,1-4H3/t15-,16-,17-,18?/m1/s1
InChIKeyKFFXTTONMZVHLV-NGHJQRJNSA-N
MW432.45 g/mol
LogP0.30
Rot. Bonds8

About [(2R,3R,4R)-4-acetyloxy-5-hydroxy-2-[(4-methylphenoxy)methyl]-5-(methylsulfonyloxymethyl)oxolan-3-yl] acetate

[(2R,3R,4R)-4-acetyloxy-5-hydroxy-2-[(4-methylphenoxy)methyl]-5-(methylsulfonyloxymethyl)oxolan-3-yl] acetate (PubChem CID 171121852) has the molecular formula C18H24O10S and a molecular weight of 432.45 g/mol. Its IUPAC name is [(2R,3R,4R)-4-acetyloxy-5-hydroxy-2-[(4-methylphenoxy)methyl]-5-(methylsulfonyloxymethyl)oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4R)-4-acetyloxy-5-hydroxy-2-[(4-methylphenoxy)methyl]-5-(methylsulfonyloxymethyl)oxolan-3-yl] acetate
PubChem CID171121852
Molecular FormulaC18H24O10S
Molecular Weight432.45 g/mol
Exact Mass432.11
IUPAC Name[(2R,3R,4R)-4-acetyloxy-5-hydroxy-2-[(4-methylphenoxy)methyl]-5-(methylsulfonyloxymethyl)oxolan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H](OC(C)=O)C(O)(COS(C)(=O)=O)O[C@@H]1COc1ccc(C)cc1
InChIInChI=1S/C18H24O10S/c1-11-5-7-14(8-6-11)24-9-15-16(26-12(2)19)17(27-13(3)20)18(21,28-15)10-25-29(4,22)23/h5-8,15-17,21H,9-10H2,1-4H3/t15-,16-,17-,18?/m1/s1
InChIKeyKFFXTTONMZVHLV-NGHJQRJNSA-N
XLogP0.30
TPSA134.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.45
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R)-4-acetyloxy-5-hydroxy-2-[(4-methylphenoxy)methyl]-5-(methylsulfonyloxymethyl)oxolan-3-yl] acetate?
The IUPAC name of [(2R,3R,4R)-4-acetyloxy-5-hydroxy-2-[(4-methylphenoxy)methyl]-5-(methylsulfonyloxymethyl)oxolan-3-yl] acetate (CID 171121852) is [(2R,3R,4R)-4-acetyloxy-5-hydroxy-2-[(4-methylphenoxy)methyl]-5-(methylsulfonyloxymethyl)oxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4R)-4-acetyloxy-5-hydroxy-2-[(4-methylphenoxy)methyl]-5-(methylsulfonyloxymethyl)oxolan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4R)-4-acetyloxy-5-hydroxy-2-[(4-methylphenoxy)methyl]-5-(methylsulfonyloxymethyl)oxolan-3-yl] acetate is CC(=O)O[C@H]1[C@@H](OC(C)=O)C(O)(COS(C)(=O)=O)O[C@@H]1COc1ccc(C)cc1.
What is the InChIKey of [(2R,3R,4R)-4-acetyloxy-5-hydroxy-2-[(4-methylphenoxy)methyl]-5-(methylsulfonyloxymethyl)oxolan-3-yl] acetate?
The InChIKey is KFFXTTONMZVHLV-NGHJQRJNSA-N. The full InChI is InChI=1S/C18H24O10S/c1-11-5-7-14(8-6-11)24-9-15-16(26-12(2)19)17(27-13(3)20)18(21,28-15)10-25-29(4,22)23/h5-8,15-17,21H,9-10H2,1-4H3/t15-,16-,17-,18?/m1/s1.
What are the key properties of [(2R,3R,4R)-4-acetyloxy-5-hydroxy-2-[(4-methylphenoxy)methyl]-5-(methylsulfonyloxymethyl)oxolan-3-yl] acetate?
[(2R,3R,4R)-4-acetyloxy-5-hydroxy-2-[(4-methylphenoxy)methyl]-5-(methylsulfonyloxymethyl)oxolan-3-yl] acetate has a molecular weight of 432.45 g/mol, XLogP of 0.30, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R)-4-acetyloxy-5-hydroxy-2-[(4-methylphenoxy)methyl]-5-(methylsulfonyloxymethyl)oxolan-3-yl] acetate is sourced from PubChem (CID 171121852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).