[(2R,3S)-3-acetyloxy-2-hydroxy-5,6-dioxoheptyl] acetate

C11H16O7 — CID 87414854

IUPAC[(2R,3S)-3-acetyloxy-2-hydroxy-5,6-dioxoheptyl] acetate
SMILESCC(=O)OC[C@@H](O)[C@H](CC(=O)C(C)=O)OC(C)=O
InChIInChI=1S/C11H16O7/c1-6(12)9(15)4-11(18-8(3)14)10(16)5-17-7(2)13/h10-11,16H,4-5H2,1-3H3/t10-,11+/m1/s1
InChIKeyCKGLJFBVVKKYGR-MNOVXSKESA-N
MW260.24 g/mol
LogP-0.61
Rot. Bonds7

About [(2R,3S)-3-acetyloxy-2-hydroxy-5,6-dioxoheptyl] acetate

[(2R,3S)-3-acetyloxy-2-hydroxy-5,6-dioxoheptyl] acetate (PubChem CID 87414854) has the molecular formula C11H16O7 and a molecular weight of 260.24 g/mol. Its IUPAC name is [(2R,3S)-3-acetyloxy-2-hydroxy-5,6-dioxoheptyl] acetate.

Molecular Properties

Compound Name[(2R,3S)-3-acetyloxy-2-hydroxy-5,6-dioxoheptyl] acetate
PubChem CID87414854
Molecular FormulaC11H16O7
Molecular Weight260.24 g/mol
Exact Mass260.09
IUPAC Name[(2R,3S)-3-acetyloxy-2-hydroxy-5,6-dioxoheptyl] acetate
SMILESCC(=O)OC[C@@H](O)[C@H](CC(=O)C(C)=O)OC(C)=O
InChIInChI=1S/C11H16O7/c1-6(12)9(15)4-11(18-8(3)14)10(16)5-17-7(2)13/h10-11,16H,4-5H2,1-3H3/t10-,11+/m1/s1
InChIKeyCKGLJFBVVKKYGR-MNOVXSKESA-N
XLogP-0.61
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.24
LogP ≤ 5-0.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-3-acetyloxy-2-hydroxyhex-5-ynyl] acetate
CID 89181582
(3,4,5,6-tetraacetyloxy-2-hydroxyhexyl) acetate
CID 123857051
[(2R,3S,4S,5S)-6-acetyloxy-2,3,4,5-tetrahydroxyhexyl] acetate
CID 102116245
2,3,4-triacetyloxybutanoic acid
CID 77215762
[(2S,3S,4R,5S,6R,7S)-2,3,4,5,6,7,8-heptaacetyloxyoctyl] acetate
CID 10907981
methyl (2R,3R)-2,3,5-triacetyloxy-4-hydroxypentanoate
CID 59899532
[(2S,3R,4R,5R)-2,3,4-triacetyloxy-5,6-dihydroxyhexyl] acetate
CID 87557308
[(2S,3R,4R,5R)-3-acetyloxy-2,4,5,6-tetrahydroxyhexyl] acetate
CID 102116227
[(2R,3R,4R)-2,3,4-triacetyloxy-5-amino-5-oxopentyl] acetate
CID 2729263
[(2R,3S,4R,7R,8S,9R)-2,3,4,7,8,9,10-heptaacetyloxydecyl] acetate
CID 101457438
(4-acetyloxy-3-hydroxy-2-methoxyhexyl) acetate
CID 139334876
[(2R,3S,4R)-3-acetyloxy-2,4-dihydroxy-6-oxohexyl] acetate
CID 86654838

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-acetyloxy-2-hydroxy-5,6-dioxoheptyl] acetate?
The IUPAC name of [(2R,3S)-3-acetyloxy-2-hydroxy-5,6-dioxoheptyl] acetate (CID 87414854) is [(2R,3S)-3-acetyloxy-2-hydroxy-5,6-dioxoheptyl] acetate.
What is the SMILES notation for [(2R,3S)-3-acetyloxy-2-hydroxy-5,6-dioxoheptyl] acetate?
The canonical SMILES for [(2R,3S)-3-acetyloxy-2-hydroxy-5,6-dioxoheptyl] acetate is CC(=O)OC[C@@H](O)[C@H](CC(=O)C(C)=O)OC(C)=O.
What is the InChIKey of [(2R,3S)-3-acetyloxy-2-hydroxy-5,6-dioxoheptyl] acetate?
The InChIKey is CKGLJFBVVKKYGR-MNOVXSKESA-N. The full InChI is InChI=1S/C11H16O7/c1-6(12)9(15)4-11(18-8(3)14)10(16)5-17-7(2)13/h10-11,16H,4-5H2,1-3H3/t10-,11+/m1/s1.
What are the key properties of [(2R,3S)-3-acetyloxy-2-hydroxy-5,6-dioxoheptyl] acetate?
[(2R,3S)-3-acetyloxy-2-hydroxy-5,6-dioxoheptyl] acetate has a molecular weight of 260.24 g/mol, XLogP of -0.61, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-acetyloxy-2-hydroxy-5,6-dioxoheptyl] acetate is sourced from PubChem (CID 87414854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).