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

C20H24O9S — CID 22879777

IUPAC1-hydroxy-1-[(2R,3R,4S,5S,6S)-3,4,5-triacetyl-3,4,5-trihydroxy-6-phenylsulfanyloxan-2-yl]propan-2-one
SMILESCC(=O)C(O)[C@H]1O[C@@H](Sc2ccccc2)[C@@](O)(C(C)=O)[C@](O)(C(C)=O)[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/h5-9,15-17,25-28H,1-4H3/t15?,16-,17+,18-,19+,20+/m1/s1
InChIKeyYANBMOLYMWBLDK-IQUGWHOTSA-N
MW440.47 g/mol
LogP-0.59
Rot. Bonds7

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

1-hydroxy-1-[(2R,3R,4S,5S,6S)-3,4,5-triacetyl-3,4,5-trihydroxy-6-phenylsulfanyloxan-2-yl]propan-2-one (PubChem CID 22879777) has the molecular formula C20H24O9S and a molecular weight of 440.47 g/mol. Its IUPAC name is 1-hydroxy-1-[(2R,3R,4S,5S,6S)-3,4,5-triacetyl-3,4,5-trihydroxy-6-phenylsulfanyloxan-2-yl]propan-2-one.

Molecular Properties

Compound Name1-hydroxy-1-[(2R,3R,4S,5S,6S)-3,4,5-triacetyl-3,4,5-trihydroxy-6-phenylsulfanyloxan-2-yl]propan-2-one
PubChem CID22879777
Molecular FormulaC20H24O9S
Molecular Weight440.47 g/mol
Exact Mass440.11
IUPAC Name1-hydroxy-1-[(2R,3R,4S,5S,6S)-3,4,5-triacetyl-3,4,5-trihydroxy-6-phenylsulfanyloxan-2-yl]propan-2-one
SMILESCC(=O)C(O)[C@H]1O[C@@H](Sc2ccccc2)[C@@](O)(C(C)=O)[C@](O)(C(C)=O)[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/h5-9,15-17,25-28H,1-4H3/t15?,16-,17+,18-,19+,20+/m1/s1
InChIKeyYANBMOLYMWBLDK-IQUGWHOTSA-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

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-1-[(2R,3R,4S,5S,6S)-3,4,5-triacetyl-3,4,5-trihydroxy-6-phenylsulfanyloxan-2-yl]propan-2-one?
The IUPAC name of 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) is 1-hydroxy-1-[(2R,3R,4S,5S,6S)-3,4,5-triacetyl-3,4,5-trihydroxy-6-phenylsulfanyloxan-2-yl]propan-2-one.
What is the SMILES notation for 1-hydroxy-1-[(2R,3R,4S,5S,6S)-3,4,5-triacetyl-3,4,5-trihydroxy-6-phenylsulfanyloxan-2-yl]propan-2-one?
The canonical SMILES for 1-hydroxy-1-[(2R,3R,4S,5S,6S)-3,4,5-triacetyl-3,4,5-trihydroxy-6-phenylsulfanyloxan-2-yl]propan-2-one is CC(=O)C(O)[C@H]1O[C@@H](Sc2ccccc2)[C@@](O)(C(C)=O)[C@](O)(C(C)=O)[C@@]1(O)C(C)=O.
What is the InChIKey of 1-hydroxy-1-[(2R,3R,4S,5S,6S)-3,4,5-triacetyl-3,4,5-trihydroxy-6-phenylsulfanyloxan-2-yl]propan-2-one?
The InChIKey is YANBMOLYMWBLDK-IQUGWHOTSA-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/h5-9,15-17,25-28H,1-4H3/t15?,16-,17+,18-,19+,20+/m1/s1.
What are the key properties of 1-hydroxy-1-[(2R,3R,4S,5S,6S)-3,4,5-triacetyl-3,4,5-trihydroxy-6-phenylsulfanyloxan-2-yl]propan-2-one?
1-hydroxy-1-[(2R,3R,4S,5S,6S)-3,4,5-triacetyl-3,4,5-trihydroxy-6-phenylsulfanyloxan-2-yl]propan-2-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 1-hydroxy-1-[(2R,3R,4S,5S,6S)-3,4,5-triacetyl-3,4,5-trihydroxy-6-phenylsulfanyloxan-2-yl]propan-2-one is sourced from PubChem (CID 22879777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).