[(3Z)-7-acetyloxy-6-hydroxy-2-methyl-10-oxo-2,5,6,7,8,9-hexahydrooxecin-5-yl] (E)-but-2-enoate

C16H22O7 — CID 139586226

IUPAC[(3Z)-7-acetyloxy-6-hydroxy-2-methyl-10-oxo-2,5,6,7,8,9-hexahydrooxecin-5-yl] (E)-but-2-enoate
SMILESC/C=C/C(=O)OC1/C=C\C(C)OC(=O)CCC(OC(C)=O)C1O
InChIInChI=1S/C16H22O7/c1-4-5-14(18)23-13-7-6-10(2)21-15(19)9-8-12(16(13)20)22-11(3)17/h4-7,10,12-13,16,20H,8-9H2,1-3H3/b5-4+,7-6-
InChIKeyMAWJKQOOBBFFLI-DEQVHDEQSA-N
MW326.35 g/mol
LogP1.05
Rot. Bonds3

About [(3Z)-7-acetyloxy-6-hydroxy-2-methyl-10-oxo-2,5,6,7,8,9-hexahydrooxecin-5-yl] (E)-but-2-enoate

[(3Z)-7-acetyloxy-6-hydroxy-2-methyl-10-oxo-2,5,6,7,8,9-hexahydrooxecin-5-yl] (E)-but-2-enoate (PubChem CID 139586226) has the molecular formula C16H22O7 and a molecular weight of 326.35 g/mol. Its IUPAC name is [(3Z)-7-acetyloxy-6-hydroxy-2-methyl-10-oxo-2,5,6,7,8,9-hexahydrooxecin-5-yl] (E)-but-2-enoate.

Molecular Properties

Compound Name[(3Z)-7-acetyloxy-6-hydroxy-2-methyl-10-oxo-2,5,6,7,8,9-hexahydrooxecin-5-yl] (E)-but-2-enoate
PubChem CID139586226
Molecular FormulaC16H22O7
Molecular Weight326.35 g/mol
Exact Mass326.14
IUPAC Name[(3Z)-7-acetyloxy-6-hydroxy-2-methyl-10-oxo-2,5,6,7,8,9-hexahydrooxecin-5-yl] (E)-but-2-enoate
SMILESC/C=C/C(=O)OC1/C=C\C(C)OC(=O)CCC(OC(C)=O)C1O
InChIInChI=1S/C16H22O7/c1-4-5-14(18)23-13-7-6-10(2)21-15(19)9-8-12(16(13)20)22-11(3)17/h4-7,10,12-13,16,20H,8-9H2,1-3H3/b5-4+,7-6-
InChIKeyMAWJKQOOBBFFLI-DEQVHDEQSA-N
XLogP1.05
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3Z)-7-acetyloxy-6-hydroxy-2-methyl-10-oxo-2,5,6,7,8,9-hexahydrooxecin-5-yl] (E)-but-2-enoate?
The IUPAC name of [(3Z)-7-acetyloxy-6-hydroxy-2-methyl-10-oxo-2,5,6,7,8,9-hexahydrooxecin-5-yl] (E)-but-2-enoate (CID 139586226) is [(3Z)-7-acetyloxy-6-hydroxy-2-methyl-10-oxo-2,5,6,7,8,9-hexahydrooxecin-5-yl] (E)-but-2-enoate.
What is the SMILES notation for [(3Z)-7-acetyloxy-6-hydroxy-2-methyl-10-oxo-2,5,6,7,8,9-hexahydrooxecin-5-yl] (E)-but-2-enoate?
The canonical SMILES for [(3Z)-7-acetyloxy-6-hydroxy-2-methyl-10-oxo-2,5,6,7,8,9-hexahydrooxecin-5-yl] (E)-but-2-enoate is C/C=C/C(=O)OC1/C=C\C(C)OC(=O)CCC(OC(C)=O)C1O.
What is the InChIKey of [(3Z)-7-acetyloxy-6-hydroxy-2-methyl-10-oxo-2,5,6,7,8,9-hexahydrooxecin-5-yl] (E)-but-2-enoate?
The InChIKey is MAWJKQOOBBFFLI-DEQVHDEQSA-N. The full InChI is InChI=1S/C16H22O7/c1-4-5-14(18)23-13-7-6-10(2)21-15(19)9-8-12(16(13)20)22-11(3)17/h4-7,10,12-13,16,20H,8-9H2,1-3H3/b5-4+,7-6-.
What are the key properties of [(3Z)-7-acetyloxy-6-hydroxy-2-methyl-10-oxo-2,5,6,7,8,9-hexahydrooxecin-5-yl] (E)-but-2-enoate?
[(3Z)-7-acetyloxy-6-hydroxy-2-methyl-10-oxo-2,5,6,7,8,9-hexahydrooxecin-5-yl] (E)-but-2-enoate has a molecular weight of 326.35 g/mol, XLogP of 1.05, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z)-7-acetyloxy-6-hydroxy-2-methyl-10-oxo-2,5,6,7,8,9-hexahydrooxecin-5-yl] (E)-but-2-enoate is sourced from PubChem (CID 139586226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).