[(2S,3S,4S)-3,4-diacetyl-1,2,3-trihydroxy-5,6-dioxoheptan-4-yl] acetate

C13H18O9 — CID 87996442

IUPAC[(2S,3S,4S)-3,4-diacetyl-1,2,3-trihydroxy-5,6-dioxoheptan-4-yl] acetate
SMILESCC(=O)O[C@@](C(C)=O)(C(=O)C(C)=O)[C@](O)(C(C)=O)[C@@H](O)CO
InChIInChI=1S/C13H18O9/c1-6(15)11(20)13(8(3)17,22-9(4)18)12(21,7(2)16)10(19)5-14/h10,14,19,21H,5H2,1-4H3/t10-,12-,13-/m0/s1
InChIKeySKWDYLGAVSPPPJ-DRZSPHRISA-N
MW318.28 g/mol
LogP-2.29
Rot. Bonds8

About [(2S,3S,4S)-3,4-diacetyl-1,2,3-trihydroxy-5,6-dioxoheptan-4-yl] acetate

[(2S,3S,4S)-3,4-diacetyl-1,2,3-trihydroxy-5,6-dioxoheptan-4-yl] acetate (PubChem CID 87996442) has the molecular formula C13H18O9 and a molecular weight of 318.28 g/mol. Its IUPAC name is [(2S,3S,4S)-3,4-diacetyl-1,2,3-trihydroxy-5,6-dioxoheptan-4-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4S)-3,4-diacetyl-1,2,3-trihydroxy-5,6-dioxoheptan-4-yl] acetate
PubChem CID87996442
Molecular FormulaC13H18O9
Molecular Weight318.28 g/mol
Exact Mass318.10
IUPAC Name[(2S,3S,4S)-3,4-diacetyl-1,2,3-trihydroxy-5,6-dioxoheptan-4-yl] acetate
SMILESCC(=O)O[C@@](C(C)=O)(C(=O)C(C)=O)[C@](O)(C(C)=O)[C@@H](O)CO
InChIInChI=1S/C13H18O9/c1-6(15)11(20)13(8(3)17,22-9(4)18)12(21,7(2)16)10(19)5-14/h10,14,19,21H,5H2,1-4H3/t10-,12-,13-/m0/s1
InChIKeySKWDYLGAVSPPPJ-DRZSPHRISA-N
XLogP-2.29
TPSA155.27 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 5-2.29
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 [(2S,3S,4S)-3,4-diacetyl-1,2,3-trihydroxy-5,6-dioxoheptan-4-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3R,4S)-3,4-diacetyl-1,2,3-trihydroxy-5,6-dioxoheptan-4-yl] acetate
CID 87243073
[(4S,5S,6S,7R)-4,5-diacetyl-6,7,8-trihydroxy-2,3-dioxooctan-4-yl] acetate
CID 118970880
(2,3,4-trihydroxy-1-oxobutan-2-yl) acetate
CID 141132329
(4S)-3,3,4,5-tetrahydroxypentan-2-one
CID 102208371
(3R,4R,5R)-2,2,3,4-tetraacetyl-3,4,5,6-tetrahydroxyhexanoyl fluoride
CID 140529207
(2R,3R,4R,5R)-1,2,3,4,5-pentahydroxy-6,7-dioxooctane-3-sulfonic acid
CID 142634818
1,1,2,2,2-pentaacetyloxyethyl acetate
CID 71773968
[(2R,3R,4R,5S)-3,4-diacetyl-2,3,4-trihydroxy-6,7-dioxo-5-(propanoylamino)octyl] acetate
CID 87829394
3-(1,2-dihydroxyethyl)-3-hydroxynonadecan-2-one
CID 54421569
4-methyl-4-(1,2,3-trihydroxypropyl)hexane-2,3,5-trione
CID 141176566
1,2-dihydroxypropan-2-yl acetate
CID 19969270
(4S,5S,6S)-4,5-diacetyl-4,5,6-trihydroxy-6-[(1R)-1-hydroxyethyl]octane-2,3,7-trione
CID 86631770

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S)-3,4-diacetyl-1,2,3-trihydroxy-5,6-dioxoheptan-4-yl] acetate?
The IUPAC name of [(2S,3S,4S)-3,4-diacetyl-1,2,3-trihydroxy-5,6-dioxoheptan-4-yl] acetate (CID 87996442) is [(2S,3S,4S)-3,4-diacetyl-1,2,3-trihydroxy-5,6-dioxoheptan-4-yl] acetate.
What is the SMILES notation for [(2S,3S,4S)-3,4-diacetyl-1,2,3-trihydroxy-5,6-dioxoheptan-4-yl] acetate?
The canonical SMILES for [(2S,3S,4S)-3,4-diacetyl-1,2,3-trihydroxy-5,6-dioxoheptan-4-yl] acetate is CC(=O)O[C@@](C(C)=O)(C(=O)C(C)=O)[C@](O)(C(C)=O)[C@@H](O)CO.
What is the InChIKey of [(2S,3S,4S)-3,4-diacetyl-1,2,3-trihydroxy-5,6-dioxoheptan-4-yl] acetate?
The InChIKey is SKWDYLGAVSPPPJ-DRZSPHRISA-N. The full InChI is InChI=1S/C13H18O9/c1-6(15)11(20)13(8(3)17,22-9(4)18)12(21,7(2)16)10(19)5-14/h10,14,19,21H,5H2,1-4H3/t10-,12-,13-/m0/s1.
What are the key properties of [(2S,3S,4S)-3,4-diacetyl-1,2,3-trihydroxy-5,6-dioxoheptan-4-yl] acetate?
[(2S,3S,4S)-3,4-diacetyl-1,2,3-trihydroxy-5,6-dioxoheptan-4-yl] acetate has a molecular weight of 318.28 g/mol, XLogP of -2.29, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S)-3,4-diacetyl-1,2,3-trihydroxy-5,6-dioxoheptan-4-yl] acetate is sourced from PubChem (CID 87996442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).