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

C19H26O10 — CID 14286908

IUPAC[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(1E)-3-methylbuta-1,3-dienoxy]oxan-2-yl]methyl acetate
SMILESC=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
InChIInChI=1S/C19H26O10/c1-10(2)7-8-24-19-18(28-14(6)23)17(27-13(5)22)16(26-12(4)21)15(29-19)9-25-11(3)20/h7-8,15-19H,1,9H2,2-6H3/b8-7+/t15-,16-,17+,18-,19-/m1/s1
InChIKeyWYABKHAWUSBJSQ-KOGRRYKMSA-N
MW414.41 g/mol
LogP1.18
Rot. Bonds8

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

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(1E)-3-methylbuta-1,3-dienoxy]oxan-2-yl]methyl acetate (PubChem CID 14286908) has the molecular formula C19H26O10 and a molecular weight of 414.41 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(1E)-3-methylbuta-1,3-dienoxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(1E)-3-methylbuta-1,3-dienoxy]oxan-2-yl]methyl acetate
PubChem CID14286908
Molecular FormulaC19H26O10
Molecular Weight414.41 g/mol
Exact Mass414.15
IUPAC Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(1E)-3-methylbuta-1,3-dienoxy]oxan-2-yl]methyl acetate
SMILESC=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
InChIInChI=1S/C19H26O10/c1-10(2)7-8-24-19-18(28-14(6)23)17(27-13(5)22)16(26-12(4)21)15(29-19)9-25-11(3)20/h7-8,15-19H,1,9H2,2-6H3/b8-7+/t15-,16-,17+,18-,19-/m1/s1
InChIKeyWYABKHAWUSBJSQ-KOGRRYKMSA-N
XLogP1.18
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 51.18
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)-3-methylbuta-1,3-dienoxy]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(1E)-3-methylbuta-1,3-dienoxy]oxan-2-yl]methyl acetate (CID 14286908) is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(1E)-3-methylbuta-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)-3-methylbuta-1,3-dienoxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(1E)-3-methylbuta-1,3-dienoxy]oxan-2-yl]methyl acetate is C=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)-3-methylbuta-1,3-dienoxy]oxan-2-yl]methyl acetate?
The InChIKey is WYABKHAWUSBJSQ-KOGRRYKMSA-N. The full InChI is InChI=1S/C19H26O10/c1-10(2)7-8-24-19-18(28-14(6)23)17(27-13(5)22)16(26-12(4)21)15(29-19)9-25-11(3)20/h7-8,15-19H,1,9H2,2-6H3/b8-7+/t15-,16-,17+,18-,19-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(1E)-3-methylbuta-1,3-dienoxy]oxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(1E)-3-methylbuta-1,3-dienoxy]oxan-2-yl]methyl acetate has a molecular weight of 414.41 g/mol, XLogP of 1.18, 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)-3-methylbuta-1,3-dienoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 14286908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).