propan-1-ol;[(2R,3R,4S,5R)-3,4,5-triacetyloxy-2-hydroxy-6-oxohexyl] acetate

C17H28O11 — CID 87759927

IUPACpropan-1-ol;[(2R,3R,4S,5R)-3,4,5-triacetyloxy-2-hydroxy-6-oxohexyl] acetate
SMILESCC(=O)OC[C@@H](O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](C=O)OC(C)=O.CCCO
InChIInChI=1S/C14H20O10.C3H8O/c1-7(16)21-6-11(20)13(23-9(3)18)14(24-10(4)19)12(5-15)22-8(2)17;1-2-3-4/h5,11-14,20H,6H2,1-4H3;4H,2-3H2,1H3/t11-,12+,13-,14-;/m1./s1
InChIKeyMGKDTKOIYIOGMI-TWPGKBSFSA-N
MW408.40 g/mol
LogP-0.71
Rot. Bonds10

About propan-1-ol;[(2R,3R,4S,5R)-3,4,5-triacetyloxy-2-hydroxy-6-oxohexyl] acetate

propan-1-ol;[(2R,3R,4S,5R)-3,4,5-triacetyloxy-2-hydroxy-6-oxohexyl] acetate (PubChem CID 87759927) has the molecular formula C17H28O11 and a molecular weight of 408.40 g/mol. Its IUPAC name is propan-1-ol;[(2R,3R,4S,5R)-3,4,5-triacetyloxy-2-hydroxy-6-oxohexyl] acetate.

Molecular Properties

Compound Namepropan-1-ol;[(2R,3R,4S,5R)-3,4,5-triacetyloxy-2-hydroxy-6-oxohexyl] acetate
PubChem CID87759927
Molecular FormulaC17H28O11
Molecular Weight408.40 g/mol
Exact Mass408.16
IUPAC Namepropan-1-ol;[(2R,3R,4S,5R)-3,4,5-triacetyloxy-2-hydroxy-6-oxohexyl] acetate
SMILESCC(=O)OC[C@@H](O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](C=O)OC(C)=O.CCCO
InChIInChI=1S/C14H20O10.C3H8O/c1-7(16)21-6-11(20)13(23-9(3)18)14(24-10(4)19)12(5-15)22-8(2)17;1-2-3-4/h5,11-14,20H,6H2,1-4H3;4H,2-3H2,1H3/t11-,12+,13-,14-;/m1./s1
InChIKeyMGKDTKOIYIOGMI-TWPGKBSFSA-N
XLogP-0.71
TPSA162.73 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.40
LogP ≤ 5-0.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze propan-1-ol;[(2R,3R,4S,5R)-3,4,5-triacetyloxy-2-hydroxy-6-oxohexyl] acetate with MolForge

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Launch Full Analysis

Related Compounds

[(2S,3S,4S,5R)-2,3,4,5-tetraacetyloxy-6-oxohexyl] acetate
CID 97050225
CID 175942758
CID 175942758
[(2R,3S,4R,5S)-3,4-diacetyloxy-6-bromo-5-hydroxy-1-oxohexan-2-yl] acetate
CID 121011851
[(2R,3S,4R)-3,4-bis[(2-deuterioacetyl)oxy]-2-hydroxy-5-oxopentyl] 2-deuterioacetate
CID 141076464
[(2R,3S,4R)-3-acetyloxy-2,4-dihydroxy-6-oxohexyl] acetate
CID 86654838
(3,4,5,6-tetraacetyloxy-2-hydroxyhexyl) acetate
CID 123857051
[(2S,3R,4R,5R)-3-acetyloxy-2,4,5,6-tetrahydroxyhexyl] acetate
CID 102116227
[(2S,3S,4R,5S)-2-hydroxy-3,4,5-tris(2-methylpropanoyloxy)-6-oxohexyl] 2-methylpropanoate
CID 101130412
(3,4-dihydroxy-1-oxobutan-2-yl) acetate
CID 141209560
[(2S,3R,4R)-3-acetyloxy-4,5-dihydroxy-1-oxopentan-2-yl] 2-hydroxypropanoate
CID 173208423
[(2R,3S,4R,5S)-3,4,5-triacetyloxy-6,6-difluoro-1-oxohexan-2-yl] acetate
CID 87333983
[(2R,3S,4R,5R)-3-acetyloxy-4,5,6-trihydroxy-1-oxohexan-2-yl] butanoate
CID 87698385

Frequently Asked Questions

What is the IUPAC name of propan-1-ol;[(2R,3R,4S,5R)-3,4,5-triacetyloxy-2-hydroxy-6-oxohexyl] acetate?
The IUPAC name of propan-1-ol;[(2R,3R,4S,5R)-3,4,5-triacetyloxy-2-hydroxy-6-oxohexyl] acetate (CID 87759927) is propan-1-ol;[(2R,3R,4S,5R)-3,4,5-triacetyloxy-2-hydroxy-6-oxohexyl] acetate.
What is the SMILES notation for propan-1-ol;[(2R,3R,4S,5R)-3,4,5-triacetyloxy-2-hydroxy-6-oxohexyl] acetate?
The canonical SMILES for propan-1-ol;[(2R,3R,4S,5R)-3,4,5-triacetyloxy-2-hydroxy-6-oxohexyl] acetate is CC(=O)OC[C@@H](O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](C=O)OC(C)=O.CCCO.
What is the InChIKey of propan-1-ol;[(2R,3R,4S,5R)-3,4,5-triacetyloxy-2-hydroxy-6-oxohexyl] acetate?
The InChIKey is MGKDTKOIYIOGMI-TWPGKBSFSA-N. The full InChI is InChI=1S/C14H20O10.C3H8O/c1-7(16)21-6-11(20)13(23-9(3)18)14(24-10(4)19)12(5-15)22-8(2)17;1-2-3-4/h5,11-14,20H,6H2,1-4H3;4H,2-3H2,1H3/t11-,12+,13-,14-;/m1./s1.
What are the key properties of propan-1-ol;[(2R,3R,4S,5R)-3,4,5-triacetyloxy-2-hydroxy-6-oxohexyl] acetate?
propan-1-ol;[(2R,3R,4S,5R)-3,4,5-triacetyloxy-2-hydroxy-6-oxohexyl] acetate has a molecular weight of 408.40 g/mol, XLogP of -0.71, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for propan-1-ol;[(2R,3R,4S,5R)-3,4,5-triacetyloxy-2-hydroxy-6-oxohexyl] acetate is sourced from PubChem (CID 87759927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).