1-[(2S,3R,4R,5S)-3,4-diacetyl-3,4-dihydroxy-5-[(4-methylphenyl)methylsulfonyl]oxan-2-yl]-2-hydroxypropan-1-one

C20H26O9S — CID 56636880

IUPAC1-[(2S,3R,4R,5S)-3,4-diacetyl-3,4-dihydroxy-5-[(4-methylphenyl)methylsulfonyl]oxan-2-yl]-2-hydroxypropan-1-one
SMILESCC(=O)[C@@]1(O)[C@@H](C(=O)C(C)O)OC[C@H](S(=O)(=O)Cc2ccc(C)cc2)[C@]1(O)C(C)=O
InChIInChI=1S/C20H26O9S/c1-11-5-7-15(8-6-11)10-30(27,28)16-9-29-18(17(24)12(2)21)20(26,14(4)23)19(16,25)13(3)22/h5-8,12,16,18,21,25-26H,9-10H2,1-4H3/t12?,16-,18+,19+,20+/m0/s1
InChIKeyMKFQEVBUHVWXDK-ZZBVLDCTSA-N
MW442.49 g/mol
LogP-0.73
Rot. Bonds7

About 1-[(2S,3R,4R,5S)-3,4-diacetyl-3,4-dihydroxy-5-[(4-methylphenyl)methylsulfonyl]oxan-2-yl]-2-hydroxypropan-1-one

1-[(2S,3R,4R,5S)-3,4-diacetyl-3,4-dihydroxy-5-[(4-methylphenyl)methylsulfonyl]oxan-2-yl]-2-hydroxypropan-1-one (PubChem CID 56636880) has the molecular formula C20H26O9S and a molecular weight of 442.49 g/mol. Its IUPAC name is 1-[(2S,3R,4R,5S)-3,4-diacetyl-3,4-dihydroxy-5-[(4-methylphenyl)methylsulfonyl]oxan-2-yl]-2-hydroxypropan-1-one.

Molecular Properties

Compound Name1-[(2S,3R,4R,5S)-3,4-diacetyl-3,4-dihydroxy-5-[(4-methylphenyl)methylsulfonyl]oxan-2-yl]-2-hydroxypropan-1-one
PubChem CID56636880
Molecular FormulaC20H26O9S
Molecular Weight442.49 g/mol
Exact Mass442.13
IUPAC Name1-[(2S,3R,4R,5S)-3,4-diacetyl-3,4-dihydroxy-5-[(4-methylphenyl)methylsulfonyl]oxan-2-yl]-2-hydroxypropan-1-one
SMILESCC(=O)[C@@]1(O)[C@@H](C(=O)C(C)O)OC[C@H](S(=O)(=O)Cc2ccc(C)cc2)[C@]1(O)C(C)=O
InChIInChI=1S/C20H26O9S/c1-11-5-7-15(8-6-11)10-30(27,28)16-9-29-18(17(24)12(2)21)20(26,14(4)23)19(16,25)13(3)22/h5-8,12,16,18,21,25-26H,9-10H2,1-4H3/t12?,16-,18+,19+,20+/m0/s1
InChIKeyMKFQEVBUHVWXDK-ZZBVLDCTSA-N
XLogP-0.73
TPSA155.27 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 5-0.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

1,2,4,6-Tetraacetyl-3-[(benzylthio)-carbonyl]-beta-d-galaktopyranose
CID 129630038
[(3R,4R,5R,6R)-4,5-diacetyl-2-bromo-4,5-dihydroxy-6-(1-hydroxy-2-oxopropyl)oxan-3-yl] (4-methylphenyl)methanesulfonate
CID 18603557
1-hydroxy-1-[(2R,3R,4S,5S,6S)-3,4,5-triacetyl-3,4,5-trihydroxy-6-phenylsulfanyloxan-2-yl]propan-2-one
CID 22879777
[(3R,4R,5R,6S)-4,5-diacetyl-2-bromo-4,5-dihydroxy-6-(2-hydroxypropanoyl)oxan-3-yl] 4-methylbenzenesulfonate
CID 53771305
[(3R,4R,5R,6S)-4,5-diacetyl-2-bromo-4,5-dihydroxy-6-(2-hydroxypropanoyl)oxan-3-yl] (4-methylphenyl)methanesulfonate
CID 53844003
2-hydroxy-1-[(2S,3R,4S,5S,6S)-3,4,5-triacetyl-3,4,5-trihydroxy-6-phenylsulfanyloxan-2-yl]propan-1-one
CID 54429380
2-hydroxy-1-[(2S,3S,4S,5S,6S)-3,4,5-triacetyl-3,4,5-trihydroxy-6-phenylsulfanyloxan-2-yl]propan-1-one
CID 57271291
1-hydroxy-1-[(2R,3S,4S,5S,6S)-3,4,5-triacetyl-6-benzylsulfanyl-3,4,5-trihydroxyoxan-2-yl]propan-2-one
CID 67768541
(2R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-methyl-5-[(4-propylphenyl)methyl]-2,3-dihydrothiophen-2-yl]oxan-3-one
CID 68043832
(1R)-1-benzylsulfanyl-2-hydroxy-4,4-dimethyl-1-[(2R,3S,4S,5R)-3,4,5-tris(2,2-dimethylpropanoyl)-3,4,5-trihydroxyoxolan-2-yl]pentan-3-one
CID 69123229
1-[(2R,3S,4R,5R,6S)-3,5-diacetyl-4-benzyl-3,4,5-trihydroxy-6-phenylsulfanyloxan-2-yl]-1-hydroxypropan-2-one
CID 69567552
1-[(2R,3S,4S,5S,6S)-6-(benzenesulfinyl)-4,5-bis(2,2-dimethylpropanoyl)-3,4,5-trihydroxy-2-methyloxan-3-yl]-2,2-dimethylpropan-1-one
CID 70115449

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R,4R,5S)-3,4-diacetyl-3,4-dihydroxy-5-[(4-methylphenyl)methylsulfonyl]oxan-2-yl]-2-hydroxypropan-1-one?
The IUPAC name of 1-[(2S,3R,4R,5S)-3,4-diacetyl-3,4-dihydroxy-5-[(4-methylphenyl)methylsulfonyl]oxan-2-yl]-2-hydroxypropan-1-one (CID 56636880) is 1-[(2S,3R,4R,5S)-3,4-diacetyl-3,4-dihydroxy-5-[(4-methylphenyl)methylsulfonyl]oxan-2-yl]-2-hydroxypropan-1-one.
What is the SMILES notation for 1-[(2S,3R,4R,5S)-3,4-diacetyl-3,4-dihydroxy-5-[(4-methylphenyl)methylsulfonyl]oxan-2-yl]-2-hydroxypropan-1-one?
The canonical SMILES for 1-[(2S,3R,4R,5S)-3,4-diacetyl-3,4-dihydroxy-5-[(4-methylphenyl)methylsulfonyl]oxan-2-yl]-2-hydroxypropan-1-one is CC(=O)[C@@]1(O)[C@@H](C(=O)C(C)O)OC[C@H](S(=O)(=O)Cc2ccc(C)cc2)[C@]1(O)C(C)=O.
What is the InChIKey of 1-[(2S,3R,4R,5S)-3,4-diacetyl-3,4-dihydroxy-5-[(4-methylphenyl)methylsulfonyl]oxan-2-yl]-2-hydroxypropan-1-one?
The InChIKey is MKFQEVBUHVWXDK-ZZBVLDCTSA-N. The full InChI is InChI=1S/C20H26O9S/c1-11-5-7-15(8-6-11)10-30(27,28)16-9-29-18(17(24)12(2)21)20(26,14(4)23)19(16,25)13(3)22/h5-8,12,16,18,21,25-26H,9-10H2,1-4H3/t12?,16-,18+,19+,20+/m0/s1.
What are the key properties of 1-[(2S,3R,4R,5S)-3,4-diacetyl-3,4-dihydroxy-5-[(4-methylphenyl)methylsulfonyl]oxan-2-yl]-2-hydroxypropan-1-one?
1-[(2S,3R,4R,5S)-3,4-diacetyl-3,4-dihydroxy-5-[(4-methylphenyl)methylsulfonyl]oxan-2-yl]-2-hydroxypropan-1-one has a molecular weight of 442.49 g/mol, XLogP of -0.73, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R,4R,5S)-3,4-diacetyl-3,4-dihydroxy-5-[(4-methylphenyl)methylsulfonyl]oxan-2-yl]-2-hydroxypropan-1-one is sourced from PubChem (CID 56636880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).