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

C16H24O9S — CID 67771049

IUPAC1-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-triacetyl-6-ethylsulfanyl-3,4,5-trihydroxyoxan-2-yl]propan-2-one
SMILESCCS[C@H]1O[C@H](C(O)C(C)=O)[C@](O)(C(C)=O)[C@@](O)(C(C)=O)[C@@]1(O)C(C)=O
InChIInChI=1S/C16H24O9S/c1-6-26-13-15(23,9(4)19)16(24,10(5)20)14(22,8(3)18)12(25-13)11(21)7(2)17/h11-13,21-24H,6H2,1-5H3/t11?,12-,13-,14-,15-,16+/m1/s1
InChIKeyKTDZWCBMBJDYQF-LPDKMCHLSA-N
MW392.43 g/mol
LogP-1.63
Rot. Bonds7

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

1-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-triacetyl-6-ethylsulfanyl-3,4,5-trihydroxyoxan-2-yl]propan-2-one (PubChem CID 67771049) has the molecular formula C16H24O9S and a molecular weight of 392.43 g/mol. Its IUPAC name is 1-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-triacetyl-6-ethylsulfanyl-3,4,5-trihydroxyoxan-2-yl]propan-2-one.

Molecular Properties

Compound Name1-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-triacetyl-6-ethylsulfanyl-3,4,5-trihydroxyoxan-2-yl]propan-2-one
PubChem CID67771049
Molecular FormulaC16H24O9S
Molecular Weight392.43 g/mol
Exact Mass392.11
IUPAC Name1-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-triacetyl-6-ethylsulfanyl-3,4,5-trihydroxyoxan-2-yl]propan-2-one
SMILESCCS[C@H]1O[C@H](C(O)C(C)=O)[C@](O)(C(C)=O)[C@@](O)(C(C)=O)[C@@]1(O)C(C)=O
InChIInChI=1S/C16H24O9S/c1-6-26-13-15(23,9(4)19)16(24,10(5)20)14(22,8(3)18)12(25-13)11(21)7(2)17/h11-13,21-24H,6H2,1-5H3/t11?,12-,13-,14-,15-,16+/m1/s1
InChIKeyKTDZWCBMBJDYQF-LPDKMCHLSA-N
XLogP-1.63
TPSA158.43 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 5-1.63
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,5R,6R)-3,4,5-triacetyl-6-ethylsulfanyl-3,4,5-trihydroxyoxan-2-yl]propan-2-one?
The IUPAC name of 1-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-triacetyl-6-ethylsulfanyl-3,4,5-trihydroxyoxan-2-yl]propan-2-one (CID 67771049) is 1-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-triacetyl-6-ethylsulfanyl-3,4,5-trihydroxyoxan-2-yl]propan-2-one.
What is the SMILES notation for 1-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-triacetyl-6-ethylsulfanyl-3,4,5-trihydroxyoxan-2-yl]propan-2-one?
The canonical SMILES for 1-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-triacetyl-6-ethylsulfanyl-3,4,5-trihydroxyoxan-2-yl]propan-2-one is CCS[C@H]1O[C@H](C(O)C(C)=O)[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,5R,6R)-3,4,5-triacetyl-6-ethylsulfanyl-3,4,5-trihydroxyoxan-2-yl]propan-2-one?
The InChIKey is KTDZWCBMBJDYQF-LPDKMCHLSA-N. The full InChI is InChI=1S/C16H24O9S/c1-6-26-13-15(23,9(4)19)16(24,10(5)20)14(22,8(3)18)12(25-13)11(21)7(2)17/h11-13,21-24H,6H2,1-5H3/t11?,12-,13-,14-,15-,16+/m1/s1.
What are the key properties of 1-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-triacetyl-6-ethylsulfanyl-3,4,5-trihydroxyoxan-2-yl]propan-2-one?
1-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-triacetyl-6-ethylsulfanyl-3,4,5-trihydroxyoxan-2-yl]propan-2-one has a molecular weight of 392.43 g/mol, XLogP of -1.63, 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,5R,6R)-3,4,5-triacetyl-6-ethylsulfanyl-3,4,5-trihydroxyoxan-2-yl]propan-2-one is sourced from PubChem (CID 67771049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).