[(4S,5S,6R,7R)-4,5-diacetyl-5,6,7,8-tetrahydroxy-2-oxo-3-sulfanylideneoctan-4-yl] acetate

C14H20O9S — CID 54106291

IUPAC[(4S,5S,6R,7R)-4,5-diacetyl-5,6,7,8-tetrahydroxy-2-oxo-3-sulfanylideneoctan-4-yl] acetate
SMILESCC(=O)O[C@@](C(C)=O)(C(=S)C(C)=O)[C@](O)(C(C)=O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C14H20O9S/c1-6(16)12(24)14(8(3)18,23-9(4)19)13(22,7(2)17)11(21)10(20)5-15/h10-11,15,20-22H,5H2,1-4H3/t10-,11-,13+,14+/m1/s1
InChIKeyNDZJVECOADVZBC-RFHZTLPTSA-N
MW364.37 g/mol
LogP-2.13
Rot. Bonds9

About [(4S,5S,6R,7R)-4,5-diacetyl-5,6,7,8-tetrahydroxy-2-oxo-3-sulfanylideneoctan-4-yl] acetate

[(4S,5S,6R,7R)-4,5-diacetyl-5,6,7,8-tetrahydroxy-2-oxo-3-sulfanylideneoctan-4-yl] acetate (PubChem CID 54106291) has the molecular formula C14H20O9S and a molecular weight of 364.37 g/mol. Its IUPAC name is [(4S,5S,6R,7R)-4,5-diacetyl-5,6,7,8-tetrahydroxy-2-oxo-3-sulfanylideneoctan-4-yl] acetate.

Molecular Properties

Compound Name[(4S,5S,6R,7R)-4,5-diacetyl-5,6,7,8-tetrahydroxy-2-oxo-3-sulfanylideneoctan-4-yl] acetate
PubChem CID54106291
Molecular FormulaC14H20O9S
Molecular Weight364.37 g/mol
Exact Mass364.08
IUPAC Name[(4S,5S,6R,7R)-4,5-diacetyl-5,6,7,8-tetrahydroxy-2-oxo-3-sulfanylideneoctan-4-yl] acetate
SMILESCC(=O)O[C@@](C(C)=O)(C(=S)C(C)=O)[C@](O)(C(C)=O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C14H20O9S/c1-6(16)12(24)14(8(3)18,23-9(4)19)13(22,7(2)17)11(21)10(20)5-15/h10-11,15,20-22H,5H2,1-4H3/t10-,11-,13+,14+/m1/s1
InChIKeyNDZJVECOADVZBC-RFHZTLPTSA-N
XLogP-2.13
TPSA158.43 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.37
LogP ≤ 5-2.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4S,5S,6R,7R)-4,5-diacetyl-5,6,7,8-tetrahydroxy-2-oxo-3-sulfanylideneoctan-4-yl] acetate?
The IUPAC name of [(4S,5S,6R,7R)-4,5-diacetyl-5,6,7,8-tetrahydroxy-2-oxo-3-sulfanylideneoctan-4-yl] acetate (CID 54106291) is [(4S,5S,6R,7R)-4,5-diacetyl-5,6,7,8-tetrahydroxy-2-oxo-3-sulfanylideneoctan-4-yl] acetate.
What is the SMILES notation for [(4S,5S,6R,7R)-4,5-diacetyl-5,6,7,8-tetrahydroxy-2-oxo-3-sulfanylideneoctan-4-yl] acetate?
The canonical SMILES for [(4S,5S,6R,7R)-4,5-diacetyl-5,6,7,8-tetrahydroxy-2-oxo-3-sulfanylideneoctan-4-yl] acetate is CC(=O)O[C@@](C(C)=O)(C(=S)C(C)=O)[C@](O)(C(C)=O)[C@H](O)[C@H](O)CO.
What is the InChIKey of [(4S,5S,6R,7R)-4,5-diacetyl-5,6,7,8-tetrahydroxy-2-oxo-3-sulfanylideneoctan-4-yl] acetate?
The InChIKey is NDZJVECOADVZBC-RFHZTLPTSA-N. The full InChI is InChI=1S/C14H20O9S/c1-6(16)12(24)14(8(3)18,23-9(4)19)13(22,7(2)17)11(21)10(20)5-15/h10-11,15,20-22H,5H2,1-4H3/t10-,11-,13+,14+/m1/s1.
What are the key properties of [(4S,5S,6R,7R)-4,5-diacetyl-5,6,7,8-tetrahydroxy-2-oxo-3-sulfanylideneoctan-4-yl] acetate?
[(4S,5S,6R,7R)-4,5-diacetyl-5,6,7,8-tetrahydroxy-2-oxo-3-sulfanylideneoctan-4-yl] acetate has a molecular weight of 364.37 g/mol, XLogP of -2.13, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5S,6R,7R)-4,5-diacetyl-5,6,7,8-tetrahydroxy-2-oxo-3-sulfanylideneoctan-4-yl] acetate is sourced from PubChem (CID 54106291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).