[(5E)-4,7,8-trihydroxy-10-oxo-2-pentyl-2,3,4,7,8,9-hexahydrooxecin-3-yl] (Z)-2,4-dimethylhex-2-enoate

C22H36O7 — CID 11429846

IUPAC[(5E)-4,7,8-trihydroxy-10-oxo-2-pentyl-2,3,4,7,8,9-hexahydrooxecin-3-yl] (Z)-2,4-dimethylhex-2-enoate
SMILESCCCCCC1OC(=O)CC(O)C(O)/C=C/C(O)C1OC(=O)/C(C)=C\C(C)CC
InChIInChI=1S/C22H36O7/c1-5-7-8-9-19-21(29-22(27)15(4)12-14(3)6-2)17(24)11-10-16(23)18(25)13-20(26)28-19/h10-12,14,16-19,21,23-25H,5-9,13H2,1-4H3/b11-10+,15-12-
InChIKeyIRLIXJLJAAXRFK-JWIYKGGMSA-N
MW412.52 g/mol
LogP2.43
Rot. Bonds8

About [(5E)-4,7,8-trihydroxy-10-oxo-2-pentyl-2,3,4,7,8,9-hexahydrooxecin-3-yl] (Z)-2,4-dimethylhex-2-enoate

[(5E)-4,7,8-trihydroxy-10-oxo-2-pentyl-2,3,4,7,8,9-hexahydrooxecin-3-yl] (Z)-2,4-dimethylhex-2-enoate (PubChem CID 11429846) has the molecular formula C22H36O7 and a molecular weight of 412.52 g/mol. Its IUPAC name is [(5E)-4,7,8-trihydroxy-10-oxo-2-pentyl-2,3,4,7,8,9-hexahydrooxecin-3-yl] (Z)-2,4-dimethylhex-2-enoate.

Molecular Properties

Compound Name[(5E)-4,7,8-trihydroxy-10-oxo-2-pentyl-2,3,4,7,8,9-hexahydrooxecin-3-yl] (Z)-2,4-dimethylhex-2-enoate
PubChem CID11429846
Molecular FormulaC22H36O7
Molecular Weight412.52 g/mol
Exact Mass412.25
IUPAC Name[(5E)-4,7,8-trihydroxy-10-oxo-2-pentyl-2,3,4,7,8,9-hexahydrooxecin-3-yl] (Z)-2,4-dimethylhex-2-enoate
SMILESCCCCCC1OC(=O)CC(O)C(O)/C=C/C(O)C1OC(=O)/C(C)=C\C(C)CC
InChIInChI=1S/C22H36O7/c1-5-7-8-9-19-21(29-22(27)15(4)12-14(3)6-2)17(24)11-10-16(23)18(25)13-20(26)28-19/h10-12,14,16-19,21,23-25H,5-9,13H2,1-4H3/b11-10+,15-12-
InChIKeyIRLIXJLJAAXRFK-JWIYKGGMSA-N
XLogP2.43
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 [(5E)-4,7,8-trihydroxy-10-oxo-2-pentyl-2,3,4,7,8,9-hexahydrooxecin-3-yl] (Z)-2,4-dimethylhex-2-enoate?
The IUPAC name of [(5E)-4,7,8-trihydroxy-10-oxo-2-pentyl-2,3,4,7,8,9-hexahydrooxecin-3-yl] (Z)-2,4-dimethylhex-2-enoate (CID 11429846) is [(5E)-4,7,8-trihydroxy-10-oxo-2-pentyl-2,3,4,7,8,9-hexahydrooxecin-3-yl] (Z)-2,4-dimethylhex-2-enoate.
What is the SMILES notation for [(5E)-4,7,8-trihydroxy-10-oxo-2-pentyl-2,3,4,7,8,9-hexahydrooxecin-3-yl] (Z)-2,4-dimethylhex-2-enoate?
The canonical SMILES for [(5E)-4,7,8-trihydroxy-10-oxo-2-pentyl-2,3,4,7,8,9-hexahydrooxecin-3-yl] (Z)-2,4-dimethylhex-2-enoate is CCCCCC1OC(=O)CC(O)C(O)/C=C/C(O)C1OC(=O)/C(C)=C\C(C)CC.
What is the InChIKey of [(5E)-4,7,8-trihydroxy-10-oxo-2-pentyl-2,3,4,7,8,9-hexahydrooxecin-3-yl] (Z)-2,4-dimethylhex-2-enoate?
The InChIKey is IRLIXJLJAAXRFK-JWIYKGGMSA-N. The full InChI is InChI=1S/C22H36O7/c1-5-7-8-9-19-21(29-22(27)15(4)12-14(3)6-2)17(24)11-10-16(23)18(25)13-20(26)28-19/h10-12,14,16-19,21,23-25H,5-9,13H2,1-4H3/b11-10+,15-12-.
What are the key properties of [(5E)-4,7,8-trihydroxy-10-oxo-2-pentyl-2,3,4,7,8,9-hexahydrooxecin-3-yl] (Z)-2,4-dimethylhex-2-enoate?
[(5E)-4,7,8-trihydroxy-10-oxo-2-pentyl-2,3,4,7,8,9-hexahydrooxecin-3-yl] (Z)-2,4-dimethylhex-2-enoate has a molecular weight of 412.52 g/mol, XLogP of 2.43, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(5E)-4,7,8-trihydroxy-10-oxo-2-pentyl-2,3,4,7,8,9-hexahydrooxecin-3-yl] (Z)-2,4-dimethylhex-2-enoate is sourced from PubChem (CID 11429846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).