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

C14H19FO10 — CID 121334780

IUPAC[(4S,5S,6S,7R)-4,5-diacetyl-6-fluoro-5,6,7,8-tetrahydroxy-2,3-dioxooctan-4-yl] acetate
SMILESCC(=O)O[C@@](C(C)=O)(C(=O)C(C)=O)[C@](O)(C(C)=O)[C@@](O)(F)[C@H](O)CO
InChIInChI=1S/C14H19FO10/c1-6(17)11(22)12(7(2)18,25-9(4)20)13(23,8(3)19)14(15,24)10(21)5-16/h10,16,21,23-24H,5H2,1-4H3/t10-,12+,13-,14-/m1/s1
InChIKeyORXZYJLPDKVHRD-YXCITZCRSA-N
MW366.29 g/mol
LogP-2.63
Rot. Bonds9

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

[(4S,5S,6S,7R)-4,5-diacetyl-6-fluoro-5,6,7,8-tetrahydroxy-2,3-dioxooctan-4-yl] acetate (PubChem CID 121334780) has the molecular formula C14H19FO10 and a molecular weight of 366.29 g/mol. Its IUPAC name is [(4S,5S,6S,7R)-4,5-diacetyl-6-fluoro-5,6,7,8-tetrahydroxy-2,3-dioxooctan-4-yl] acetate.

Molecular Properties

Compound Name[(4S,5S,6S,7R)-4,5-diacetyl-6-fluoro-5,6,7,8-tetrahydroxy-2,3-dioxooctan-4-yl] acetate
PubChem CID121334780
Molecular FormulaC14H19FO10
Molecular Weight366.29 g/mol
Exact Mass366.10
IUPAC Name[(4S,5S,6S,7R)-4,5-diacetyl-6-fluoro-5,6,7,8-tetrahydroxy-2,3-dioxooctan-4-yl] acetate
SMILESCC(=O)O[C@@](C(C)=O)(C(=O)C(C)=O)[C@](O)(C(C)=O)[C@@](O)(F)[C@H](O)CO
InChIInChI=1S/C14H19FO10/c1-6(17)11(22)12(7(2)18,25-9(4)20)13(23,8(3)19)14(15,24)10(21)5-16/h10,16,21,23-24H,5H2,1-4H3/t10-,12+,13-,14-/m1/s1
InChIKeyORXZYJLPDKVHRD-YXCITZCRSA-N
XLogP-2.63
TPSA175.50 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.29
LogP ≤ 5-2.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4S,5S,6S,7R)-4,5-diacetyl-6-fluoro-5,6,7,8-tetrahydroxy-2,3-dioxooctan-4-yl] acetate?
The IUPAC name of [(4S,5S,6S,7R)-4,5-diacetyl-6-fluoro-5,6,7,8-tetrahydroxy-2,3-dioxooctan-4-yl] acetate (CID 121334780) is [(4S,5S,6S,7R)-4,5-diacetyl-6-fluoro-5,6,7,8-tetrahydroxy-2,3-dioxooctan-4-yl] acetate.
What is the SMILES notation for [(4S,5S,6S,7R)-4,5-diacetyl-6-fluoro-5,6,7,8-tetrahydroxy-2,3-dioxooctan-4-yl] acetate?
The canonical SMILES for [(4S,5S,6S,7R)-4,5-diacetyl-6-fluoro-5,6,7,8-tetrahydroxy-2,3-dioxooctan-4-yl] acetate is CC(=O)O[C@@](C(C)=O)(C(=O)C(C)=O)[C@](O)(C(C)=O)[C@@](O)(F)[C@H](O)CO.
What is the InChIKey of [(4S,5S,6S,7R)-4,5-diacetyl-6-fluoro-5,6,7,8-tetrahydroxy-2,3-dioxooctan-4-yl] acetate?
The InChIKey is ORXZYJLPDKVHRD-YXCITZCRSA-N. The full InChI is InChI=1S/C14H19FO10/c1-6(17)11(22)12(7(2)18,25-9(4)20)13(23,8(3)19)14(15,24)10(21)5-16/h10,16,21,23-24H,5H2,1-4H3/t10-,12+,13-,14-/m1/s1.
What are the key properties of [(4S,5S,6S,7R)-4,5-diacetyl-6-fluoro-5,6,7,8-tetrahydroxy-2,3-dioxooctan-4-yl] acetate?
[(4S,5S,6S,7R)-4,5-diacetyl-6-fluoro-5,6,7,8-tetrahydroxy-2,3-dioxooctan-4-yl] acetate has a molecular weight of 366.29 g/mol, XLogP of -2.63, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5S,6S,7R)-4,5-diacetyl-6-fluoro-5,6,7,8-tetrahydroxy-2,3-dioxooctan-4-yl] acetate is sourced from PubChem (CID 121334780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).