[(3S,4R)-3,4,5-triacetyloxy-2-(1-acetyloxyethoxy)pentyl] acetate

C17H26O11 — CID 89319583

IUPAC[(3S,4R)-3,4,5-triacetyloxy-2-(1-acetyloxyethoxy)pentyl] acetate
SMILESCC(=O)OCC(OC(C)OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O
InChIInChI=1S/C17H26O11/c1-9(18)23-7-15(26-12(4)21)17(27-13(5)22)16(8-24-10(2)19)28-14(6)25-11(3)20/h14-17H,7-8H2,1-6H3/t14?,15-,16?,17-/m1/s1
InChIKeyKOCPBXNSJHANNA-MNAZLIDISA-N
MW406.38 g/mol
LogP0.27
Rot. Bonds11

About [(3S,4R)-3,4,5-triacetyloxy-2-(1-acetyloxyethoxy)pentyl] acetate

[(3S,4R)-3,4,5-triacetyloxy-2-(1-acetyloxyethoxy)pentyl] acetate (PubChem CID 89319583) has the molecular formula C17H26O11 and a molecular weight of 406.38 g/mol. Its IUPAC name is [(3S,4R)-3,4,5-triacetyloxy-2-(1-acetyloxyethoxy)pentyl] acetate.

Molecular Properties

Compound Name[(3S,4R)-3,4,5-triacetyloxy-2-(1-acetyloxyethoxy)pentyl] acetate
PubChem CID89319583
Molecular FormulaC17H26O11
Molecular Weight406.38 g/mol
Exact Mass406.15
IUPAC Name[(3S,4R)-3,4,5-triacetyloxy-2-(1-acetyloxyethoxy)pentyl] acetate
SMILESCC(=O)OCC(OC(C)OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O
InChIInChI=1S/C17H26O11/c1-9(18)23-7-15(26-12(4)21)17(27-13(5)22)16(8-24-10(2)19)28-14(6)25-11(3)20/h14-17H,7-8H2,1-6H3/t14?,15-,16?,17-/m1/s1
InChIKeyKOCPBXNSJHANNA-MNAZLIDISA-N
XLogP0.27
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.38
LogP ≤ 50.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,4R,7R,8S,9R)-2,3,4,7,8,9,10-heptaacetyloxydecyl] acetate
CID 101457438
[(2S,3S,4R,5S,6R,7S)-2,3,4,5,6,7,8-heptaacetyloxyoctyl] acetate
CID 10907981
[(2R,3S,4R)-3,4,5-triacetyloxy-2-methylpentyl] acetate
CID 11723388
[(2S,3R,4R)-2,3,4-triacetyloxy-5-hydroxypentyl] acetate
CID 10990808
[(2R,3R,4R)-2,3,4-triacetyloxy-5-amino-5-oxopentyl] acetate
CID 2729263
[(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-6-methoxyhexyl] acetate
CID 91751656
[(2R,3R,4R,5S)-2,3,5,6-tetraacetyloxy-4-fluorohexyl] acetate
CID 22216924
(2,3,4-triacetyloxy-6-oxohexyl) acetate
CID 559393
[(2R,3R,4S,5R)-2,3,4,5,6,6-hexaacetyloxyhexyl] acetate
CID 2728799
(3,4,5,6-tetraacetyloxy-2-hydroxyhexyl) acetate
CID 123857051
[(2R,3R,4R,5R)-2,3,4,5-tetraacetyloxy-6-ethoxyhexyl] acetate
CID 22212780
(5,6-diacetyloxy-2,3,4-trimethoxyhexyl) acetate
CID 538776

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3,4,5-triacetyloxy-2-(1-acetyloxyethoxy)pentyl] acetate?
The IUPAC name of [(3S,4R)-3,4,5-triacetyloxy-2-(1-acetyloxyethoxy)pentyl] acetate (CID 89319583) is [(3S,4R)-3,4,5-triacetyloxy-2-(1-acetyloxyethoxy)pentyl] acetate.
What is the SMILES notation for [(3S,4R)-3,4,5-triacetyloxy-2-(1-acetyloxyethoxy)pentyl] acetate?
The canonical SMILES for [(3S,4R)-3,4,5-triacetyloxy-2-(1-acetyloxyethoxy)pentyl] acetate is CC(=O)OCC(OC(C)OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O.
What is the InChIKey of [(3S,4R)-3,4,5-triacetyloxy-2-(1-acetyloxyethoxy)pentyl] acetate?
The InChIKey is KOCPBXNSJHANNA-MNAZLIDISA-N. The full InChI is InChI=1S/C17H26O11/c1-9(18)23-7-15(26-12(4)21)17(27-13(5)22)16(8-24-10(2)19)28-14(6)25-11(3)20/h14-17H,7-8H2,1-6H3/t14?,15-,16?,17-/m1/s1.
What are the key properties of [(3S,4R)-3,4,5-triacetyloxy-2-(1-acetyloxyethoxy)pentyl] acetate?
[(3S,4R)-3,4,5-triacetyloxy-2-(1-acetyloxyethoxy)pentyl] acetate has a molecular weight of 406.38 g/mol, XLogP of 0.27, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3,4,5-triacetyloxy-2-(1-acetyloxyethoxy)pentyl] acetate is sourced from PubChem (CID 89319583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).