[(3R,4S,5R)-3,4,5-triacetyloxy-6-hydroxy-2-oxohexyl] acetate

C14H20O10 — CID 87557307

IUPAC[(3R,4S,5R)-3,4,5-triacetyloxy-6-hydroxy-2-oxohexyl] acetate
SMILESCC(=O)OCC(=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](CO)OC(C)=O
InChIInChI=1S/C14H20O10/c1-7(16)21-6-11(20)13(23-9(3)18)14(24-10(4)19)12(5-15)22-8(2)17/h12-15H,5-6H2,1-4H3/t12-,13+,14+/m1/s1
InChIKeyRXTXGFKWBXHVBN-RDBSUJKOSA-N
MW348.30 g/mol
LogP-1.09
Rot. Bonds9

About [(3R,4S,5R)-3,4,5-triacetyloxy-6-hydroxy-2-oxohexyl] acetate

[(3R,4S,5R)-3,4,5-triacetyloxy-6-hydroxy-2-oxohexyl] acetate (PubChem CID 87557307) has the molecular formula C14H20O10 and a molecular weight of 348.30 g/mol. Its IUPAC name is [(3R,4S,5R)-3,4,5-triacetyloxy-6-hydroxy-2-oxohexyl] acetate.

Molecular Properties

Compound Name[(3R,4S,5R)-3,4,5-triacetyloxy-6-hydroxy-2-oxohexyl] acetate
PubChem CID87557307
Molecular FormulaC14H20O10
Molecular Weight348.30 g/mol
Exact Mass348.11
IUPAC Name[(3R,4S,5R)-3,4,5-triacetyloxy-6-hydroxy-2-oxohexyl] acetate
SMILESCC(=O)OCC(=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](CO)OC(C)=O
InChIInChI=1S/C14H20O10/c1-7(16)21-6-11(20)13(23-9(3)18)14(24-10(4)19)12(5-15)22-8(2)17/h12-15H,5-6H2,1-4H3/t12-,13+,14+/m1/s1
InChIKeyRXTXGFKWBXHVBN-RDBSUJKOSA-N
XLogP-1.09
TPSA142.50 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.30
LogP ≤ 5-1.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

[(2S,3R,4R)-2,3,4-triacetyloxy-5-hydroxypentyl] acetate
CID 10990808
methyl (2R,3R)-2,3,5-triacetyloxy-4-oxopentanoate
CID 59899531
(4,5-diacetyloxy-1-amino-6-hydroxyhexan-3-yl) acetate
CID 123368932
(3,4,5-triacetyloxy-6-hydroxyhexan-2-yl) acetate
CID 89196523
[(2R,3R,4R)-2,3,4-triacetyloxy-5-amino-5-oxopentyl] acetate
CID 2729263
[(2R,3S,4R,5S)-3-acetyloxy-1,4,5,6-tetrahydroxyhexan-2-yl] acetate
CID 102116238
(1-hydroxy-3-methylbutan-2-yl) acetate
CID 154094569
[(2S,3S,4R,5S,6R,7S)-2,3,4,5,6,7,8-heptaacetyloxyoctyl] acetate
CID 10907981
[(2S,3R,4R,5R)-2,3,4-triacetyloxy-5,6-dihydroxyhexyl] acetate
CID 87557308
2,3,4-triacetyloxybutanoic acid
CID 77215762
[(2R,3S,4R,7R,8S,9R)-2,3,4,7,8,9,10-heptaacetyloxydecyl] acetate
CID 101457438
[(3R,4S)-3,4-diacetyloxy-4-(4-chlorophenyl)-2-oxobutyl] acetate
CID 25228257

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R)-3,4,5-triacetyloxy-6-hydroxy-2-oxohexyl] acetate?
The IUPAC name of [(3R,4S,5R)-3,4,5-triacetyloxy-6-hydroxy-2-oxohexyl] acetate (CID 87557307) is [(3R,4S,5R)-3,4,5-triacetyloxy-6-hydroxy-2-oxohexyl] acetate.
What is the SMILES notation for [(3R,4S,5R)-3,4,5-triacetyloxy-6-hydroxy-2-oxohexyl] acetate?
The canonical SMILES for [(3R,4S,5R)-3,4,5-triacetyloxy-6-hydroxy-2-oxohexyl] acetate is CC(=O)OCC(=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](CO)OC(C)=O.
What is the InChIKey of [(3R,4S,5R)-3,4,5-triacetyloxy-6-hydroxy-2-oxohexyl] acetate?
The InChIKey is RXTXGFKWBXHVBN-RDBSUJKOSA-N. The full InChI is InChI=1S/C14H20O10/c1-7(16)21-6-11(20)13(23-9(3)18)14(24-10(4)19)12(5-15)22-8(2)17/h12-15H,5-6H2,1-4H3/t12-,13+,14+/m1/s1.
What are the key properties of [(3R,4S,5R)-3,4,5-triacetyloxy-6-hydroxy-2-oxohexyl] acetate?
[(3R,4S,5R)-3,4,5-triacetyloxy-6-hydroxy-2-oxohexyl] acetate has a molecular weight of 348.30 g/mol, XLogP of -1.09, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5R)-3,4,5-triacetyloxy-6-hydroxy-2-oxohexyl] acetate is sourced from PubChem (CID 87557307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).