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

C21H26O10S — CID 101252628

IUPAC[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-methylphenyl)sulfinyloxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](S(=O)c2ccc(C)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C21H26O10S/c1-11-6-8-16(9-7-11)32(26)21-20(30-15(5)25)19(29-14(4)24)18(28-13(3)23)17(31-21)10-27-12(2)22/h6-9,17-21H,10H2,1-5H3/t17-,18+,19+,20-,21+,32?/m1/s1
InChIKeyAANCYYVJNUMXQF-NLEJOYLQSA-N
MW470.50 g/mol
LogP1.19
Rot. Bonds7

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

[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-methylphenyl)sulfinyloxan-2-yl]methyl acetate (PubChem CID 101252628) has the molecular formula C21H26O10S and a molecular weight of 470.50 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-methylphenyl)sulfinyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-methylphenyl)sulfinyloxan-2-yl]methyl acetate
PubChem CID101252628
Molecular FormulaC21H26O10S
Molecular Weight470.50 g/mol
Exact Mass470.12
IUPAC Name[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-methylphenyl)sulfinyloxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](S(=O)c2ccc(C)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C21H26O10S/c1-11-6-8-16(9-7-11)32(26)21-20(30-15(5)25)19(29-14(4)24)18(28-13(3)23)17(31-21)10-27-12(2)22/h6-9,17-21H,10H2,1-5H3/t17-,18+,19+,20-,21+,32?/m1/s1
InChIKeyAANCYYVJNUMXQF-NLEJOYLQSA-N
XLogP1.19
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.50
LogP ≤ 51.19
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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Related Compounds

[(2R,3R,4S,5R)-3,4-dibenzoyloxy-5-(4-methylphenyl)sulfinyloxolan-2-yl]methyl benzoate
CID 10918960
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[S-ethyl-N-(4-methylphenyl)sulfonylsulfinimidoyl]oxan-2-yl]methyl acetate
CID 11050002
[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(4-methylanilino)oxan-2-yl]methyl acetate
CID 7152596
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate
CID 122513707
[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 118601719
[(2R,5S)-3,4-diacetyloxy-5-(4-methylphenyl)sulfanyloxolan-2-yl]methyl acetate
CID 135073211
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4-methylphenyl)disulfanyl]oxan-2-yl]methyl acetate
CID 102503651
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[(4-methylphenyl)methyl]phenoxy]oxan-2-yl]methyl acetate
CID 12019986
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
[3,4-diacetyloxy-6-(4-methylanilino)-5-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 598030
[(3R,5R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 66625316
[(3S,4R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 59256922

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-methylphenyl)sulfinyloxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-methylphenyl)sulfinyloxan-2-yl]methyl acetate (CID 101252628) is [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-methylphenyl)sulfinyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-methylphenyl)sulfinyloxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-methylphenyl)sulfinyloxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](S(=O)c2ccc(C)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-methylphenyl)sulfinyloxan-2-yl]methyl acetate?
The InChIKey is AANCYYVJNUMXQF-NLEJOYLQSA-N. The full InChI is InChI=1S/C21H26O10S/c1-11-6-8-16(9-7-11)32(26)21-20(30-15(5)25)19(29-14(4)24)18(28-13(3)23)17(31-21)10-27-12(2)22/h6-9,17-21H,10H2,1-5H3/t17-,18+,19+,20-,21+,32?/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-methylphenyl)sulfinyloxan-2-yl]methyl acetate?
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-methylphenyl)sulfinyloxan-2-yl]methyl acetate has a molecular weight of 470.50 g/mol, XLogP of 1.19, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-methylphenyl)sulfinyloxan-2-yl]methyl acetate is sourced from PubChem (CID 101252628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).