2-hydroxy-1-[(2S,3R,4S,5S,6S)-3,4,5-triacetyl-3,4,5-trihydroxy-6-phenylsulfanyloxan-2-yl]propan-1-one

C20H24O9S — CID 54429380

IUPAC2-hydroxy-1-[(2S,3R,4S,5S,6S)-3,4,5-triacetyl-3,4,5-trihydroxy-6-phenylsulfanyloxan-2-yl]propan-1-one
SMILESCC(=O)[C@]1(O)[C@@](O)(C(C)=O)[C@@H](C(=O)C(C)O)O[C@@H](Sc2ccccc2)[C@@]1(O)C(C)=O
InChIInChI=1S/C20H24O9S/c1-10(21)15(25)16-18(26,11(2)22)20(28,13(4)24)19(27,12(3)23)17(29-16)30-14-8-6-5-7-9-14/h5-10,16-17,21,26-28H,1-4H3/t10?,16-,17+,18-,19+,20+/m1/s1
InChIKeyWGKAKYVZQXCRQO-LWURVQPJSA-N
MW440.47 g/mol
LogP-0.59
Rot. Bonds7

About 2-hydroxy-1-[(2S,3R,4S,5S,6S)-3,4,5-triacetyl-3,4,5-trihydroxy-6-phenylsulfanyloxan-2-yl]propan-1-one

2-hydroxy-1-[(2S,3R,4S,5S,6S)-3,4,5-triacetyl-3,4,5-trihydroxy-6-phenylsulfanyloxan-2-yl]propan-1-one (PubChem CID 54429380) has the molecular formula C20H24O9S and a molecular weight of 440.47 g/mol. Its IUPAC name is 2-hydroxy-1-[(2S,3R,4S,5S,6S)-3,4,5-triacetyl-3,4,5-trihydroxy-6-phenylsulfanyloxan-2-yl]propan-1-one.

Molecular Properties

Compound Name2-hydroxy-1-[(2S,3R,4S,5S,6S)-3,4,5-triacetyl-3,4,5-trihydroxy-6-phenylsulfanyloxan-2-yl]propan-1-one
PubChem CID54429380
Molecular FormulaC20H24O9S
Molecular Weight440.47 g/mol
Exact Mass440.11
IUPAC Name2-hydroxy-1-[(2S,3R,4S,5S,6S)-3,4,5-triacetyl-3,4,5-trihydroxy-6-phenylsulfanyloxan-2-yl]propan-1-one
SMILESCC(=O)[C@]1(O)[C@@](O)(C(C)=O)[C@@H](C(=O)C(C)O)O[C@@H](Sc2ccccc2)[C@@]1(O)C(C)=O
InChIInChI=1S/C20H24O9S/c1-10(21)15(25)16-18(26,11(2)22)20(28,13(4)24)19(27,12(3)23)17(29-16)30-14-8-6-5-7-9-14/h5-10,16-17,21,26-28H,1-4H3/t10?,16-,17+,18-,19+,20+/m1/s1
InChIKeyWGKAKYVZQXCRQO-LWURVQPJSA-N
XLogP-0.59
TPSA158.43 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.47
LogP ≤ 5-0.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 2-hydroxy-1-[(2S,3R,4S,5S,6S)-3,4,5-triacetyl-3,4,5-trihydroxy-6-phenylsulfanyloxan-2-yl]propan-1-one with MolForge

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Related Compounds

1-[(2R,3S,4S,5S,6S)-4,5-diacetyl-6-(4-fluorophenyl)sulfanyl-3,4,5-trihydroxy-3-[(2S,3S,4S,5R,6R)-3,4,5-triacetyl-3,4,5-trihydroxy-6-(1-hydroxy-2-oxopropyl)oxan-2-yl]oxan-2-yl]-1-hydroxypropan-2-one
CID 70476247
1,2,4,6-Tetraacetyl-3-[(benzylthio)-carbonyl]-beta-d-galaktopyranose
CID 129630038
(2S,3S,4R,5R,6S)-3,5-dihydroxy-3-methyl-4-(4-oxopentanoyloxy)-6-phenylsulfanyloxane-2-carboxylic acid
CID 10982212
1-(5-Hydroxy-3,4-dimethyl-6-phenylsulfanyloxan-2-yl)ethanone
CID 20677805
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
1-[(2S,3R,4R,5S)-3,4-diacetyl-3,4-dihydroxy-5-[(4-methylphenyl)methylsulfonyl]oxan-2-yl]-2-hydroxypropan-1-one
CID 56636880
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
(2R,3S,4S,5S,8R,9S,10R,11S,12S,14S)-3,9,11,14-tetrahydroxy-2,4,8,10,12,14-hexamethyl-5-(phenylsulfanylmethyl)cyclotetradecane-1,7-dione
CID 59891911
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
(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 2-hydroxy-1-[(2S,3R,4S,5S,6S)-3,4,5-triacetyl-3,4,5-trihydroxy-6-phenylsulfanyloxan-2-yl]propan-1-one?
The IUPAC name of 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) is 2-hydroxy-1-[(2S,3R,4S,5S,6S)-3,4,5-triacetyl-3,4,5-trihydroxy-6-phenylsulfanyloxan-2-yl]propan-1-one.
What is the SMILES notation for 2-hydroxy-1-[(2S,3R,4S,5S,6S)-3,4,5-triacetyl-3,4,5-trihydroxy-6-phenylsulfanyloxan-2-yl]propan-1-one?
The canonical SMILES for 2-hydroxy-1-[(2S,3R,4S,5S,6S)-3,4,5-triacetyl-3,4,5-trihydroxy-6-phenylsulfanyloxan-2-yl]propan-1-one is CC(=O)[C@]1(O)[C@@](O)(C(C)=O)[C@@H](C(=O)C(C)O)O[C@@H](Sc2ccccc2)[C@@]1(O)C(C)=O.
What is the InChIKey of 2-hydroxy-1-[(2S,3R,4S,5S,6S)-3,4,5-triacetyl-3,4,5-trihydroxy-6-phenylsulfanyloxan-2-yl]propan-1-one?
The InChIKey is WGKAKYVZQXCRQO-LWURVQPJSA-N. The full InChI is InChI=1S/C20H24O9S/c1-10(21)15(25)16-18(26,11(2)22)20(28,13(4)24)19(27,12(3)23)17(29-16)30-14-8-6-5-7-9-14/h5-10,16-17,21,26-28H,1-4H3/t10?,16-,17+,18-,19+,20+/m1/s1.
What are the key properties of 2-hydroxy-1-[(2S,3R,4S,5S,6S)-3,4,5-triacetyl-3,4,5-trihydroxy-6-phenylsulfanyloxan-2-yl]propan-1-one?
2-hydroxy-1-[(2S,3R,4S,5S,6S)-3,4,5-triacetyl-3,4,5-trihydroxy-6-phenylsulfanyloxan-2-yl]propan-1-one has a molecular weight of 440.47 g/mol, XLogP of -0.59, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-[(2S,3R,4S,5S,6S)-3,4,5-triacetyl-3,4,5-trihydroxy-6-phenylsulfanyloxan-2-yl]propan-1-one is sourced from PubChem (CID 54429380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).