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

C18H24O10 — CID 11429491

IUPAC[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(1E)-buta-1,3-dienoxy]oxan-2-yl]methyl acetate
SMILESC=C/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/C18H24O10/c1-6-7-8-23-18-17(27-13(5)22)16(26-12(4)21)15(25-11(3)20)14(28-18)9-24-10(2)19/h6-8,14-18H,1,9H2,2-5H3/b8-7+/t14-,15-,16+,17-,18-/m1/s1
InChIKeyQJYZZUXNUBNGGV-UIRSAESWSA-N
MW400.38 g/mol
LogP0.79
Rot. Bonds8

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

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(1E)-buta-1,3-dienoxy]oxan-2-yl]methyl acetate (PubChem CID 11429491) has the molecular formula C18H24O10 and a molecular weight of 400.38 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(1E)-buta-1,3-dienoxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(1E)-buta-1,3-dienoxy]oxan-2-yl]methyl acetate
PubChem CID11429491
Molecular FormulaC18H24O10
Molecular Weight400.38 g/mol
Exact Mass400.14
IUPAC Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(1E)-buta-1,3-dienoxy]oxan-2-yl]methyl acetate
SMILESC=C/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/C18H24O10/c1-6-7-8-23-18-17(27-13(5)22)16(26-12(4)21)15(25-11(3)20)14(28-18)9-24-10(2)19/h6-8,14-18H,1,9H2,2-5H3/b8-7+/t14-,15-,16+,17-,18-/m1/s1
InChIKeyQJYZZUXNUBNGGV-UIRSAESWSA-N
XLogP0.79
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.38
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', '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-[(1E)-buta-1,3-dienoxy]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(1E)-buta-1,3-dienoxy]oxan-2-yl]methyl acetate (CID 11429491) is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(1E)-buta-1,3-dienoxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(1E)-buta-1,3-dienoxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(1E)-buta-1,3-dienoxy]oxan-2-yl]methyl acetate is C=C/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-[(1E)-buta-1,3-dienoxy]oxan-2-yl]methyl acetate?
The InChIKey is QJYZZUXNUBNGGV-UIRSAESWSA-N. The full InChI is InChI=1S/C18H24O10/c1-6-7-8-23-18-17(27-13(5)22)16(26-12(4)21)15(25-11(3)20)14(28-18)9-24-10(2)19/h6-8,14-18H,1,9H2,2-5H3/b8-7+/t14-,15-,16+,17-,18-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(1E)-buta-1,3-dienoxy]oxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(1E)-buta-1,3-dienoxy]oxan-2-yl]methyl acetate has a molecular weight of 400.38 g/mol, XLogP of 0.79, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(1E)-buta-1,3-dienoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 11429491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).