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

C19H26O11 — CID 11761798

IUPAC[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-2-methyl-3-oxobut-1-enoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](O/C=C(\C)C(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C19H26O11/c1-9(10(2)20)7-26-19-18(29-14(6)24)17(28-13(5)23)16(27-12(4)22)15(30-19)8-25-11(3)21/h7,15-19H,8H2,1-6H3/b9-7+/t15-,16-,17+,18-,19-/m1/s1
InChIKeyCVTYRZLTFNNJJN-BOLGFMPHSA-N
MW430.41 g/mol
LogP0.58
Rot. Bonds8

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

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-2-methyl-3-oxobut-1-enoxy]oxan-2-yl]methyl acetate (PubChem CID 11761798) has the molecular formula C19H26O11 and a molecular weight of 430.41 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-2-methyl-3-oxobut-1-enoxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-2-methyl-3-oxobut-1-enoxy]oxan-2-yl]methyl acetate
PubChem CID11761798
Molecular FormulaC19H26O11
Molecular Weight430.41 g/mol
Exact Mass430.15
IUPAC Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-2-methyl-3-oxobut-1-enoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](O/C=C(\C)C(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C19H26O11/c1-9(10(2)20)7-26-19-18(29-14(6)24)17(28-13(5)23)16(27-12(4)22)15(30-19)8-25-11(3)21/h7,15-19H,8H2,1-6H3/b9-7+/t15-,16-,17+,18-,19-/m1/s1
InChIKeyCVTYRZLTFNNJJN-BOLGFMPHSA-N
XLogP0.58
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.41
LogP ≤ 50.58
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)-2-methyl-3-oxobut-1-enoxy]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-2-methyl-3-oxobut-1-enoxy]oxan-2-yl]methyl acetate (CID 11761798) is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-2-methyl-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)-2-methyl-3-oxobut-1-enoxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-2-methyl-3-oxobut-1-enoxy]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](O/C=C(\C)C(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)-2-methyl-3-oxobut-1-enoxy]oxan-2-yl]methyl acetate?
The InChIKey is CVTYRZLTFNNJJN-BOLGFMPHSA-N. The full InChI is InChI=1S/C19H26O11/c1-9(10(2)20)7-26-19-18(29-14(6)24)17(28-13(5)23)16(27-12(4)22)15(30-19)8-25-11(3)21/h7,15-19H,8H2,1-6H3/b9-7+/t15-,16-,17+,18-,19-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-2-methyl-3-oxobut-1-enoxy]oxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-2-methyl-3-oxobut-1-enoxy]oxan-2-yl]methyl acetate has a molecular weight of 430.41 g/mol, XLogP of 0.58, 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)-2-methyl-3-oxobut-1-enoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 11761798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).