[(E)-3,4,5-triacetyloxy-7-(6-oxo-2,3-dihydropyran-2-yl)hept-6-en-2-yl] acetate

C20H26O10 — CID 5477554

IUPAC[(E)-3,4,5-triacetyloxy-7-(6-oxo-2,3-dihydropyran-2-yl)hept-6-en-2-yl] acetate
SMILESCC(=O)OC(C)C(OC(C)=O)C(OC(C)=O)C(/C=C/C1CC=CC(=O)O1)OC(C)=O
InChIInChI=1S/C20H26O10/c1-11(26-12(2)21)19(28-14(4)23)20(29-15(5)24)17(27-13(3)22)10-9-16-7-6-8-18(25)30-16/h6,8-11,16-17,19-20H,7H2,1-5H3/b10-9+
InChIKeyIIGKKKGWVQSBLY-MDZDMXLPSA-N
MW426.42 g/mol
LogP1.16
Rot. Bonds9

About [(E)-3,4,5-triacetyloxy-7-(6-oxo-2,3-dihydropyran-2-yl)hept-6-en-2-yl] acetate

[(E)-3,4,5-triacetyloxy-7-(6-oxo-2,3-dihydropyran-2-yl)hept-6-en-2-yl] acetate (PubChem CID 5477554) has the molecular formula C20H26O10 and a molecular weight of 426.42 g/mol. Its IUPAC name is [(E)-3,4,5-triacetyloxy-7-(6-oxo-2,3-dihydropyran-2-yl)hept-6-en-2-yl] acetate.

Molecular Properties

Compound Name[(E)-3,4,5-triacetyloxy-7-(6-oxo-2,3-dihydropyran-2-yl)hept-6-en-2-yl] acetate
PubChem CID5477554
Molecular FormulaC20H26O10
Molecular Weight426.42 g/mol
Exact Mass426.15
IUPAC Name[(E)-3,4,5-triacetyloxy-7-(6-oxo-2,3-dihydropyran-2-yl)hept-6-en-2-yl] acetate
SMILESCC(=O)OC(C)C(OC(C)=O)C(OC(C)=O)C(/C=C/C1CC=CC(=O)O1)OC(C)=O
InChIInChI=1S/C20H26O10/c1-11(26-12(2)21)19(28-14(4)23)20(29-15(5)24)17(27-13(3)22)10-9-16-7-6-8-18(25)30-16/h6,8-11,16-17,19-20H,7H2,1-5H3/b10-9+
InChIKeyIIGKKKGWVQSBLY-MDZDMXLPSA-N
XLogP1.16
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.42
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-3,4,5-triacetyloxy-7-(6-oxo-2,3-dihydropyran-2-yl)hept-6-en-2-yl] acetate?
The IUPAC name of [(E)-3,4,5-triacetyloxy-7-(6-oxo-2,3-dihydropyran-2-yl)hept-6-en-2-yl] acetate (CID 5477554) is [(E)-3,4,5-triacetyloxy-7-(6-oxo-2,3-dihydropyran-2-yl)hept-6-en-2-yl] acetate.
What is the SMILES notation for [(E)-3,4,5-triacetyloxy-7-(6-oxo-2,3-dihydropyran-2-yl)hept-6-en-2-yl] acetate?
The canonical SMILES for [(E)-3,4,5-triacetyloxy-7-(6-oxo-2,3-dihydropyran-2-yl)hept-6-en-2-yl] acetate is CC(=O)OC(C)C(OC(C)=O)C(OC(C)=O)C(/C=C/C1CC=CC(=O)O1)OC(C)=O.
What is the InChIKey of [(E)-3,4,5-triacetyloxy-7-(6-oxo-2,3-dihydropyran-2-yl)hept-6-en-2-yl] acetate?
The InChIKey is IIGKKKGWVQSBLY-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H26O10/c1-11(26-12(2)21)19(28-14(4)23)20(29-15(5)24)17(27-13(3)22)10-9-16-7-6-8-18(25)30-16/h6,8-11,16-17,19-20H,7H2,1-5H3/b10-9+.
What are the key properties of [(E)-3,4,5-triacetyloxy-7-(6-oxo-2,3-dihydropyran-2-yl)hept-6-en-2-yl] acetate?
[(E)-3,4,5-triacetyloxy-7-(6-oxo-2,3-dihydropyran-2-yl)hept-6-en-2-yl] acetate has a molecular weight of 426.42 g/mol, XLogP of 1.16, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3,4,5-triacetyloxy-7-(6-oxo-2,3-dihydropyran-2-yl)hept-6-en-2-yl] acetate is sourced from PubChem (CID 5477554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).