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

C14H20O9 — CID 118970880

IUPAC[(4S,5S,6S,7R)-4,5-diacetyl-6,7,8-trihydroxy-2,3-dioxooctan-4-yl] acetate
SMILESCC(=O)O[C@@](C(C)=O)(C(=O)C(C)=O)[C@@H](C(C)=O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C14H20O9/c1-6(16)11(12(21)10(20)5-15)14(8(3)18,23-9(4)19)13(22)7(2)17/h10-12,15,20-21H,5H2,1-4H3/t10-,11+,12-,14-/m1/s1
InChIKeyWXKRSGCDSFYURQ-GFQSEFKGSA-N
MW332.31 g/mol
LogP-2.05
Rot. Bonds9

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

[(4S,5S,6S,7R)-4,5-diacetyl-6,7,8-trihydroxy-2,3-dioxooctan-4-yl] acetate (PubChem CID 118970880) has the molecular formula C14H20O9 and a molecular weight of 332.31 g/mol. Its IUPAC name is [(4S,5S,6S,7R)-4,5-diacetyl-6,7,8-trihydroxy-2,3-dioxooctan-4-yl] acetate.

Molecular Properties

Compound Name[(4S,5S,6S,7R)-4,5-diacetyl-6,7,8-trihydroxy-2,3-dioxooctan-4-yl] acetate
PubChem CID118970880
Molecular FormulaC14H20O9
Molecular Weight332.31 g/mol
Exact Mass332.11
IUPAC Name[(4S,5S,6S,7R)-4,5-diacetyl-6,7,8-trihydroxy-2,3-dioxooctan-4-yl] acetate
SMILESCC(=O)O[C@@](C(C)=O)(C(=O)C(C)=O)[C@@H](C(C)=O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C14H20O9/c1-6(16)11(12(21)10(20)5-15)14(8(3)18,23-9(4)19)13(22)7(2)17/h10-12,15,20-21H,5H2,1-4H3/t10-,11+,12-,14-/m1/s1
InChIKeyWXKRSGCDSFYURQ-GFQSEFKGSA-N
XLogP-2.05
TPSA155.27 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 5-2.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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'}

Analyze [(4S,5S,6S,7R)-4,5-diacetyl-6,7,8-trihydroxy-2,3-dioxooctan-4-yl] acetate with MolForge

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Related Compounds

[(2R,3R,4S)-3,4-diacetyl-1,2,3-trihydroxy-5,6-dioxoheptan-4-yl] acetate
CID 87243073
[(2S,3S,4S)-3,4-diacetyl-1,2,3-trihydroxy-5,6-dioxoheptan-4-yl] acetate
CID 87996442
(5R,6S,7R)-4,4-diamino-5,6,7,8-tetrahydroxyoctane-2,3-dione
CID 87427473
(3S,4R,5R)-3-aminooxy-4,5,6-trihydroxyhexan-2-one
CID 88612137
3,3-diacetyl-4-oxopentanoic acid;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol
CID 160911140
4-methyl-4-(1,2,3-trihydroxypropyl)hexane-2,3,5-trione
CID 141176566
acetic acid;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 155668282
[(4S,5S,6S,7R)-4-bromo-5,6,7,8-tetrahydroxy-3-oxooctan-4-yl] acetate
CID 54148666
(3S,4R,5S,6S)-3,4,5,6,7-pentahydroxyheptan-2-one
CID 122415477
[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl] acetate
CID 54465409
(3R,4R,5R)-4,5,6-trihydroxy-3-methoxyhexan-2-one
CID 21307661
(2R,3S,4R,5R)-2-acetyloxy-3,4,5,6-tetrahydroxyhexanoic acid
CID 25051954

Frequently Asked Questions

What is the IUPAC name of [(4S,5S,6S,7R)-4,5-diacetyl-6,7,8-trihydroxy-2,3-dioxooctan-4-yl] acetate?
The IUPAC name of [(4S,5S,6S,7R)-4,5-diacetyl-6,7,8-trihydroxy-2,3-dioxooctan-4-yl] acetate (CID 118970880) is [(4S,5S,6S,7R)-4,5-diacetyl-6,7,8-trihydroxy-2,3-dioxooctan-4-yl] acetate.
What is the SMILES notation for [(4S,5S,6S,7R)-4,5-diacetyl-6,7,8-trihydroxy-2,3-dioxooctan-4-yl] acetate?
The canonical SMILES for [(4S,5S,6S,7R)-4,5-diacetyl-6,7,8-trihydroxy-2,3-dioxooctan-4-yl] acetate is CC(=O)O[C@@](C(C)=O)(C(=O)C(C)=O)[C@@H](C(C)=O)[C@H](O)[C@H](O)CO.
What is the InChIKey of [(4S,5S,6S,7R)-4,5-diacetyl-6,7,8-trihydroxy-2,3-dioxooctan-4-yl] acetate?
The InChIKey is WXKRSGCDSFYURQ-GFQSEFKGSA-N. The full InChI is InChI=1S/C14H20O9/c1-6(16)11(12(21)10(20)5-15)14(8(3)18,23-9(4)19)13(22)7(2)17/h10-12,15,20-21H,5H2,1-4H3/t10-,11+,12-,14-/m1/s1.
What are the key properties of [(4S,5S,6S,7R)-4,5-diacetyl-6,7,8-trihydroxy-2,3-dioxooctan-4-yl] acetate?
[(4S,5S,6S,7R)-4,5-diacetyl-6,7,8-trihydroxy-2,3-dioxooctan-4-yl] acetate has a molecular weight of 332.31 g/mol, XLogP of -2.05, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5S,6S,7R)-4,5-diacetyl-6,7,8-trihydroxy-2,3-dioxooctan-4-yl] acetate is sourced from PubChem (CID 118970880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).