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

C14H20O10 — CID 54227212

IUPAC[(4R,5S,6R,7R)-4,5-diacetyl-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@H](O)[C@H](O)CO
InChIInChI=1S/C14H20O10/c1-6(16)11(21)14(8(3)18,24-9(4)19)13(23,7(2)17)12(22)10(20)5-15/h10,12,15,20,22-23H,5H2,1-4H3/t10-,12-,13+,14-/m1/s1
InChIKeyQGRSTOCVRBFCAZ-RUZUBIRVSA-N
MW348.30 g/mol
LogP-2.93
Rot. Bonds9

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

[(4R,5S,6R,7R)-4,5-diacetyl-5,6,7,8-tetrahydroxy-2,3-dioxooctan-4-yl] acetate (PubChem CID 54227212) has the molecular formula C14H20O10 and a molecular weight of 348.30 g/mol. Its IUPAC name is [(4R,5S,6R,7R)-4,5-diacetyl-5,6,7,8-tetrahydroxy-2,3-dioxooctan-4-yl] acetate.

Molecular Properties

Compound Name[(4R,5S,6R,7R)-4,5-diacetyl-5,6,7,8-tetrahydroxy-2,3-dioxooctan-4-yl] acetate
PubChem CID54227212
Molecular FormulaC14H20O10
Molecular Weight348.30 g/mol
Exact Mass348.11
IUPAC Name[(4R,5S,6R,7R)-4,5-diacetyl-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@H](O)[C@H](O)CO
InChIInChI=1S/C14H20O10/c1-6(16)11(21)14(8(3)18,24-9(4)19)13(23,7(2)17)12(22)10(20)5-15/h10,12,15,20,22-23H,5H2,1-4H3/t10-,12-,13+,14-/m1/s1
InChIKeyQGRSTOCVRBFCAZ-RUZUBIRVSA-N
XLogP-2.93
TPSA175.50 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.30
LogP ≤ 5-2.93
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 [(4R,5S,6R,7R)-4,5-diacetyl-5,6,7,8-tetrahydroxy-2,3-dioxooctan-4-yl] acetate?
The IUPAC name of [(4R,5S,6R,7R)-4,5-diacetyl-5,6,7,8-tetrahydroxy-2,3-dioxooctan-4-yl] acetate (CID 54227212) is [(4R,5S,6R,7R)-4,5-diacetyl-5,6,7,8-tetrahydroxy-2,3-dioxooctan-4-yl] acetate.
What is the SMILES notation for [(4R,5S,6R,7R)-4,5-diacetyl-5,6,7,8-tetrahydroxy-2,3-dioxooctan-4-yl] acetate?
The canonical SMILES for [(4R,5S,6R,7R)-4,5-diacetyl-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@H](O)[C@H](O)CO.
What is the InChIKey of [(4R,5S,6R,7R)-4,5-diacetyl-5,6,7,8-tetrahydroxy-2,3-dioxooctan-4-yl] acetate?
The InChIKey is QGRSTOCVRBFCAZ-RUZUBIRVSA-N. The full InChI is InChI=1S/C14H20O10/c1-6(16)11(21)14(8(3)18,24-9(4)19)13(23,7(2)17)12(22)10(20)5-15/h10,12,15,20,22-23H,5H2,1-4H3/t10-,12-,13+,14-/m1/s1.
What are the key properties of [(4R,5S,6R,7R)-4,5-diacetyl-5,6,7,8-tetrahydroxy-2,3-dioxooctan-4-yl] acetate?
[(4R,5S,6R,7R)-4,5-diacetyl-5,6,7,8-tetrahydroxy-2,3-dioxooctan-4-yl] acetate has a molecular weight of 348.30 g/mol, XLogP of -2.93, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5S,6R,7R)-4,5-diacetyl-5,6,7,8-tetrahydroxy-2,3-dioxooctan-4-yl] acetate is sourced from PubChem (CID 54227212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).