[(2R,3R,4R,5R)-2,3,4,5-tetraacetyloxy-6-ethoxyhexyl] acetate

C18H28O11 — CID 22212780

IUPAC[(2R,3R,4R,5R)-2,3,4,5-tetraacetyloxy-6-ethoxyhexyl] acetate
SMILESCCOC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O
InChIInChI=1S/C18H28O11/c1-7-24-8-15(26-11(3)20)17(28-13(5)22)18(29-14(6)23)16(27-12(4)21)9-25-10(2)19/h15-18H,7-9H2,1-6H3/t15-,16-,17-,18-/m1/s1
InChIKeyWDJFYPHKQFMTCS-BRSBDYLESA-N
MW420.41 g/mol
LogP0.31
Rot. Bonds12

About [(2R,3R,4R,5R)-2,3,4,5-tetraacetyloxy-6-ethoxyhexyl] acetate

[(2R,3R,4R,5R)-2,3,4,5-tetraacetyloxy-6-ethoxyhexyl] acetate (PubChem CID 22212780) has the molecular formula C18H28O11 and a molecular weight of 420.41 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-2,3,4,5-tetraacetyloxy-6-ethoxyhexyl] acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-2,3,4,5-tetraacetyloxy-6-ethoxyhexyl] acetate
PubChem CID22212780
Molecular FormulaC18H28O11
Molecular Weight420.41 g/mol
Exact Mass420.16
IUPAC Name[(2R,3R,4R,5R)-2,3,4,5-tetraacetyloxy-6-ethoxyhexyl] acetate
SMILESCCOC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O
InChIInChI=1S/C18H28O11/c1-7-24-8-15(26-11(3)20)17(28-13(5)22)18(29-14(6)23)16(27-12(4)21)9-25-10(2)19/h15-18H,7-9H2,1-6H3/t15-,16-,17-,18-/m1/s1
InChIKeyWDJFYPHKQFMTCS-BRSBDYLESA-N
XLogP0.31
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.41
LogP ≤ 50.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5R)-2,3,4,5-tetraacetyloxy-6-ethoxyhexyl] acetate with MolForge

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Related Compounds

[(2S,3S,4R,5S,6R,7S)-2,3,4,5,6,7,8-heptaacetyloxyoctyl] acetate
CID 10907981
[(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-6-methoxyhexyl] acetate
CID 91751656
[(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,3S,4R,7R,8S,9R)-2,3,4,7,8,9,10-heptaacetyloxydecyl] acetate
CID 101457438
[(2R,3S,4R)-3,4,5-triacetyloxy-2-methylpentyl] acetate
CID 11723388
[(2R,3R,4R,5S)-2,3,5,6-tetraacetyloxy-4-fluorohexyl] acetate
CID 22216924
[(2S,3R,4R)-2,3,4-triacetyloxy-5-hydroxypentyl] acetate
CID 10990808
[(2S,3R,4R,5S,6R)-2,3,4,5-tetraacetyloxy-6-ethoxy-6-ethylsulfanylhexyl] acetate
CID 42554903
[(2S,3S,4S,5R)-2,3,4,5-tetraacetyloxy-6-(methylamino)hexyl] acetate
CID 89305174
[(2S,3R,4R,5R)-2,3,4-triacetyloxy-5,6-dihydroxyhexyl] acetate
CID 87557308
[(2S,3R,4R,5R)-2-acetamido-3,4,5,6-tetraacetyloxyhexyl] acetate
CID 14535598

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-2,3,4,5-tetraacetyloxy-6-ethoxyhexyl] acetate?
The IUPAC name of [(2R,3R,4R,5R)-2,3,4,5-tetraacetyloxy-6-ethoxyhexyl] acetate (CID 22212780) is [(2R,3R,4R,5R)-2,3,4,5-tetraacetyloxy-6-ethoxyhexyl] acetate.
What is the SMILES notation for [(2R,3R,4R,5R)-2,3,4,5-tetraacetyloxy-6-ethoxyhexyl] acetate?
The canonical SMILES for [(2R,3R,4R,5R)-2,3,4,5-tetraacetyloxy-6-ethoxyhexyl] acetate is CCOC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O.
What is the InChIKey of [(2R,3R,4R,5R)-2,3,4,5-tetraacetyloxy-6-ethoxyhexyl] acetate?
The InChIKey is WDJFYPHKQFMTCS-BRSBDYLESA-N. The full InChI is InChI=1S/C18H28O11/c1-7-24-8-15(26-11(3)20)17(28-13(5)22)18(29-14(6)23)16(27-12(4)21)9-25-10(2)19/h15-18H,7-9H2,1-6H3/t15-,16-,17-,18-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-2,3,4,5-tetraacetyloxy-6-ethoxyhexyl] acetate?
[(2R,3R,4R,5R)-2,3,4,5-tetraacetyloxy-6-ethoxyhexyl] acetate has a molecular weight of 420.41 g/mol, XLogP of 0.31, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-2,3,4,5-tetraacetyloxy-6-ethoxyhexyl] acetate is sourced from PubChem (CID 22212780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).