1-[(2S,3S,4R,5R,6S)-3,5-diacetyl-6-ethylsulfanyl-3,4,5-trihydroxy-4-methyloxan-2-yl]-2-hydroxypropan-1-one

C15H24O8S — CID 57122109

IUPAC1-[(2S,3S,4R,5R,6S)-3,5-diacetyl-6-ethylsulfanyl-3,4,5-trihydroxy-4-methyloxan-2-yl]-2-hydroxypropan-1-one
SMILESCCS[C@@H]1O[C@H](C(=O)C(C)O)[C@@](O)(C(C)=O)[C@@](C)(O)[C@@]1(O)C(C)=O
InChIInChI=1S/C15H24O8S/c1-6-24-12-15(22,9(4)18)13(5,20)14(21,8(3)17)11(23-12)10(19)7(2)16/h7,11-12,16,20-22H,6H2,1-5H3/t7?,11-,12+,13-,14+,15-/m1/s1
InChIKeyLRHJDAKLPGCXGU-MDTLQOCYSA-N
MW364.42 g/mol
LogP-1.19
Rot. Bonds6

About 1-[(2S,3S,4R,5R,6S)-3,5-diacetyl-6-ethylsulfanyl-3,4,5-trihydroxy-4-methyloxan-2-yl]-2-hydroxypropan-1-one

1-[(2S,3S,4R,5R,6S)-3,5-diacetyl-6-ethylsulfanyl-3,4,5-trihydroxy-4-methyloxan-2-yl]-2-hydroxypropan-1-one (PubChem CID 57122109) has the molecular formula C15H24O8S and a molecular weight of 364.42 g/mol. Its IUPAC name is 1-[(2S,3S,4R,5R,6S)-3,5-diacetyl-6-ethylsulfanyl-3,4,5-trihydroxy-4-methyloxan-2-yl]-2-hydroxypropan-1-one.

Molecular Properties

Compound Name1-[(2S,3S,4R,5R,6S)-3,5-diacetyl-6-ethylsulfanyl-3,4,5-trihydroxy-4-methyloxan-2-yl]-2-hydroxypropan-1-one
PubChem CID57122109
Molecular FormulaC15H24O8S
Molecular Weight364.42 g/mol
Exact Mass364.12
IUPAC Name1-[(2S,3S,4R,5R,6S)-3,5-diacetyl-6-ethylsulfanyl-3,4,5-trihydroxy-4-methyloxan-2-yl]-2-hydroxypropan-1-one
SMILESCCS[C@@H]1O[C@H](C(=O)C(C)O)[C@@](O)(C(C)=O)[C@@](C)(O)[C@@]1(O)C(C)=O
InChIInChI=1S/C15H24O8S/c1-6-24-12-15(22,9(4)18)13(5,20)14(21,8(3)17)11(23-12)10(19)7(2)16/h7,11-12,16,20-22H,6H2,1-5H3/t7?,11-,12+,13-,14+,15-/m1/s1
InChIKeyLRHJDAKLPGCXGU-MDTLQOCYSA-N
XLogP-1.19
TPSA141.36 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 5-1.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S,4R,5R,6S)-3,5-diacetyl-6-ethylsulfanyl-3,4,5-trihydroxy-4-methyloxan-2-yl]-2-hydroxypropan-1-one?
The IUPAC name of 1-[(2S,3S,4R,5R,6S)-3,5-diacetyl-6-ethylsulfanyl-3,4,5-trihydroxy-4-methyloxan-2-yl]-2-hydroxypropan-1-one (CID 57122109) is 1-[(2S,3S,4R,5R,6S)-3,5-diacetyl-6-ethylsulfanyl-3,4,5-trihydroxy-4-methyloxan-2-yl]-2-hydroxypropan-1-one.
What is the SMILES notation for 1-[(2S,3S,4R,5R,6S)-3,5-diacetyl-6-ethylsulfanyl-3,4,5-trihydroxy-4-methyloxan-2-yl]-2-hydroxypropan-1-one?
The canonical SMILES for 1-[(2S,3S,4R,5R,6S)-3,5-diacetyl-6-ethylsulfanyl-3,4,5-trihydroxy-4-methyloxan-2-yl]-2-hydroxypropan-1-one is CCS[C@@H]1O[C@H](C(=O)C(C)O)[C@@](O)(C(C)=O)[C@@](C)(O)[C@@]1(O)C(C)=O.
What is the InChIKey of 1-[(2S,3S,4R,5R,6S)-3,5-diacetyl-6-ethylsulfanyl-3,4,5-trihydroxy-4-methyloxan-2-yl]-2-hydroxypropan-1-one?
The InChIKey is LRHJDAKLPGCXGU-MDTLQOCYSA-N. The full InChI is InChI=1S/C15H24O8S/c1-6-24-12-15(22,9(4)18)13(5,20)14(21,8(3)17)11(23-12)10(19)7(2)16/h7,11-12,16,20-22H,6H2,1-5H3/t7?,11-,12+,13-,14+,15-/m1/s1.
What are the key properties of 1-[(2S,3S,4R,5R,6S)-3,5-diacetyl-6-ethylsulfanyl-3,4,5-trihydroxy-4-methyloxan-2-yl]-2-hydroxypropan-1-one?
1-[(2S,3S,4R,5R,6S)-3,5-diacetyl-6-ethylsulfanyl-3,4,5-trihydroxy-4-methyloxan-2-yl]-2-hydroxypropan-1-one has a molecular weight of 364.42 g/mol, XLogP of -1.19, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S,4R,5R,6S)-3,5-diacetyl-6-ethylsulfanyl-3,4,5-trihydroxy-4-methyloxan-2-yl]-2-hydroxypropan-1-one is sourced from PubChem (CID 57122109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).