[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-3-oxobut-1-enoxy]oxan-2-yl]methyl acetate

C18H24O11 — CID 14286905

IUPAC[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-3-oxobut-1-enoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)/C=C/O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C18H24O11/c1-9(19)6-7-24-18-17(28-13(5)23)16(27-12(4)22)15(26-11(3)21)14(29-18)8-25-10(2)20/h6-7,14-18H,8H2,1-5H3/b7-6+/t14-,15-,16+,17-,18-/m1/s1
InChIKeyCOCWNOALBADFAT-YUTABHIPSA-N
MW416.38 g/mol
LogP0.19
Rot. Bonds8

About [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-3-oxobut-1-enoxy]oxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-3-oxobut-1-enoxy]oxan-2-yl]methyl acetate (PubChem CID 14286905) has the molecular formula C18H24O11 and a molecular weight of 416.38 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-3-oxobut-1-enoxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-3-oxobut-1-enoxy]oxan-2-yl]methyl acetate
PubChem CID14286905
Molecular FormulaC18H24O11
Molecular Weight416.38 g/mol
Exact Mass416.13
IUPAC Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-3-oxobut-1-enoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)/C=C/O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C18H24O11/c1-9(19)6-7-24-18-17(28-13(5)23)16(27-12(4)22)15(26-11(3)21)14(29-18)8-25-10(2)20/h6-7,14-18H,8H2,1-5H3/b7-6+/t14-,15-,16+,17-,18-/m1/s1
InChIKeyCOCWNOALBADFAT-YUTABHIPSA-N
XLogP0.19
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.38
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-3-oxobut-1-enoxy]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-3-oxobut-1-enoxy]oxan-2-yl]methyl acetate (CID 14286905) is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-3-oxobut-1-enoxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-3-oxobut-1-enoxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-3-oxobut-1-enoxy]oxan-2-yl]methyl acetate is CC(=O)/C=C/O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-3-oxobut-1-enoxy]oxan-2-yl]methyl acetate?
The InChIKey is COCWNOALBADFAT-YUTABHIPSA-N. The full InChI is InChI=1S/C18H24O11/c1-9(19)6-7-24-18-17(28-13(5)23)16(27-12(4)22)15(26-11(3)21)14(29-18)8-25-10(2)20/h6-7,14-18H,8H2,1-5H3/b7-6+/t14-,15-,16+,17-,18-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-3-oxobut-1-enoxy]oxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-3-oxobut-1-enoxy]oxan-2-yl]methyl acetate has a molecular weight of 416.38 g/mol, XLogP of 0.19, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-3-oxobut-1-enoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 14286905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).