[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(benzenesulfinyl)oxan-2-yl]methyl acetate

C20H24O10S — CID 10095569

IUPAC[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(benzenesulfinyl)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](S(=O)c2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C20H24O10S/c1-11(21)26-10-16-17(27-12(2)22)18(28-13(3)23)19(29-14(4)24)20(30-16)31(25)15-8-6-5-7-9-15/h5-9,16-20H,10H2,1-4H3/t16-,17-,18+,19-,20+,31?/m1/s1
InChIKeyASSTVYHCAZVPCR-HIESPICJSA-N
MW456.47 g/mol
LogP0.88
Rot. Bonds7

About [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(benzenesulfinyl)oxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(benzenesulfinyl)oxan-2-yl]methyl acetate (PubChem CID 10095569) has the molecular formula C20H24O10S and a molecular weight of 456.47 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(benzenesulfinyl)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(benzenesulfinyl)oxan-2-yl]methyl acetate
PubChem CID10095569
Molecular FormulaC20H24O10S
Molecular Weight456.47 g/mol
Exact Mass456.11
IUPAC Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(benzenesulfinyl)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](S(=O)c2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C20H24O10S/c1-11(21)26-10-16-17(27-12(2)22)18(28-13(3)23)19(29-14(4)24)20(30-16)31(25)15-8-6-5-7-9-15/h5-9,16-20H,10H2,1-4H3/t16-,17-,18+,19-,20+,31?/m1/s1
InChIKeyASSTVYHCAZVPCR-HIESPICJSA-N
XLogP0.88
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.47
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(benzenesulfinyl)oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(benzenesulfinyl)oxan-2-yl]methyl acetate (CID 10095569) is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(benzenesulfinyl)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(benzenesulfinyl)oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(benzenesulfinyl)oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](S(=O)c2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(benzenesulfinyl)oxan-2-yl]methyl acetate?
The InChIKey is ASSTVYHCAZVPCR-HIESPICJSA-N. The full InChI is InChI=1S/C20H24O10S/c1-11(21)26-10-16-17(27-12(2)22)18(28-13(3)23)19(29-14(4)24)20(30-16)31(25)15-8-6-5-7-9-15/h5-9,16-20H,10H2,1-4H3/t16-,17-,18+,19-,20+,31?/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(benzenesulfinyl)oxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(benzenesulfinyl)oxan-2-yl]methyl acetate has a molecular weight of 456.47 g/mol, XLogP of 0.88, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(benzenesulfinyl)oxan-2-yl]methyl acetate is sourced from PubChem (CID 10095569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).