[(2R,4S,5S)-4,5-diacetyloxy-2-formyl-6-oxohexyl] acetate

C13H18O8 — CID 102463041

IUPAC[(2R,4S,5S)-4,5-diacetyloxy-2-formyl-6-oxohexyl] acetate
SMILESCC(=O)OC[C@H](C=O)C[C@H](OC(C)=O)[C@@H](C=O)OC(C)=O
InChIInChI=1S/C13H18O8/c1-8(16)19-7-11(5-14)4-12(20-9(2)17)13(6-15)21-10(3)18/h5-6,11-13H,4,7H2,1-3H3/t11-,12-,13+/m0/s1
InChIKeyQTPYEIJHLAOZPX-RWMBFGLXSA-N
MW302.28 g/mol
LogP-0.18
Rot. Bonds9

About [(2R,4S,5S)-4,5-diacetyloxy-2-formyl-6-oxohexyl] acetate

[(2R,4S,5S)-4,5-diacetyloxy-2-formyl-6-oxohexyl] acetate (PubChem CID 102463041) has the molecular formula C13H18O8 and a molecular weight of 302.28 g/mol. Its IUPAC name is [(2R,4S,5S)-4,5-diacetyloxy-2-formyl-6-oxohexyl] acetate.

Molecular Properties

Compound Name[(2R,4S,5S)-4,5-diacetyloxy-2-formyl-6-oxohexyl] acetate
PubChem CID102463041
Molecular FormulaC13H18O8
Molecular Weight302.28 g/mol
Exact Mass302.10
IUPAC Name[(2R,4S,5S)-4,5-diacetyloxy-2-formyl-6-oxohexyl] acetate
SMILESCC(=O)OC[C@H](C=O)C[C@H](OC(C)=O)[C@@H](C=O)OC(C)=O
InChIInChI=1S/C13H18O8/c1-8(16)19-7-11(5-14)4-12(20-9(2)17)13(6-15)21-10(3)18/h5-6,11-13H,4,7H2,1-3H3/t11-,12-,13+/m0/s1
InChIKeyQTPYEIJHLAOZPX-RWMBFGLXSA-N
XLogP-0.18
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 5-0.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3S,4S,5R)-2,3,4,5-tetraacetyloxy-6-oxohexyl] acetate
CID 97050225
CID 175942758
CID 175942758
[(2S,3S,4R,5S,6R,7S)-2,3,4,5,6,7,8-heptaacetyloxyoctyl] acetate
CID 10907981
(2,3,4-triacetyloxy-6-oxohexyl) acetate
CID 559393
[(2R,3S,4R,5S)-2,3,4-triacetyloxy-5-amino-6-oxohexyl] acetate
CID 132966946
2,3,4-triacetyloxybutanoic acid
CID 77215762
propan-1-ol;[(2R,3R,4S,5R)-3,4,5-triacetyloxy-2-hydroxy-6-oxohexyl] acetate
CID 87759927
[(2R,3R,4R)-3,4-dihydroxy-1-oxopentan-2-yl] acetate
CID 141317796
[(2R,3S,4R,5S)-3,4,5-triacetyloxy-1-chloro-6-oxohexan-2-yl] acetate
CID 140545147
[(Z,2R,3S)-3-acetyloxy-5-bromo-2-formyloxypent-4-enyl] acetate
CID 102391789
(3,4-dihydroxy-1-oxobutan-2-yl) acetate
CID 141209560
[(2R,3R,4S,5R)-2,3,4,5,6,6-hexaacetyloxyhexyl] acetate
CID 2728799

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5S)-4,5-diacetyloxy-2-formyl-6-oxohexyl] acetate?
The IUPAC name of [(2R,4S,5S)-4,5-diacetyloxy-2-formyl-6-oxohexyl] acetate (CID 102463041) is [(2R,4S,5S)-4,5-diacetyloxy-2-formyl-6-oxohexyl] acetate.
What is the SMILES notation for [(2R,4S,5S)-4,5-diacetyloxy-2-formyl-6-oxohexyl] acetate?
The canonical SMILES for [(2R,4S,5S)-4,5-diacetyloxy-2-formyl-6-oxohexyl] acetate is CC(=O)OC[C@H](C=O)C[C@H](OC(C)=O)[C@@H](C=O)OC(C)=O.
What is the InChIKey of [(2R,4S,5S)-4,5-diacetyloxy-2-formyl-6-oxohexyl] acetate?
The InChIKey is QTPYEIJHLAOZPX-RWMBFGLXSA-N. The full InChI is InChI=1S/C13H18O8/c1-8(16)19-7-11(5-14)4-12(20-9(2)17)13(6-15)21-10(3)18/h5-6,11-13H,4,7H2,1-3H3/t11-,12-,13+/m0/s1.
What are the key properties of [(2R,4S,5S)-4,5-diacetyloxy-2-formyl-6-oxohexyl] acetate?
[(2R,4S,5S)-4,5-diacetyloxy-2-formyl-6-oxohexyl] acetate has a molecular weight of 302.28 g/mol, XLogP of -0.18, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5S)-4,5-diacetyloxy-2-formyl-6-oxohexyl] acetate is sourced from PubChem (CID 102463041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).