[5-(5-acetyloxypentan-2-yl)-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-4-yl] 3-methylpentanoate

C23H34O6 — CID 75528893

IUPAC[5-(5-acetyloxypentan-2-yl)-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-4-yl] 3-methylpentanoate
SMILESC=C1C(=O)OC2CC(C)=C(C(C)CCCOC(C)=O)C(OC(=O)CC(C)CC)C12
InChIInChI=1S/C23H34O6/c1-7-13(2)11-19(25)29-22-20(14(3)9-8-10-27-17(6)24)15(4)12-18-21(22)16(5)23(26)28-18/h13-14,18,21-22H,5,7-12H2,1-4,6H3
InChIKeyVARCUXZWTHLZBR-UHFFFAOYSA-N
MW406.52 g/mol
LogP4.13
Rot. Bonds9

About [5-(5-acetyloxypentan-2-yl)-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-4-yl] 3-methylpentanoate

[5-(5-acetyloxypentan-2-yl)-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-4-yl] 3-methylpentanoate (PubChem CID 75528893) has the molecular formula C23H34O6 and a molecular weight of 406.52 g/mol. Its IUPAC name is [5-(5-acetyloxypentan-2-yl)-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-4-yl] 3-methylpentanoate.

Molecular Properties

Compound Name[5-(5-acetyloxypentan-2-yl)-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-4-yl] 3-methylpentanoate
PubChem CID75528893
Molecular FormulaC23H34O6
Molecular Weight406.52 g/mol
Exact Mass406.24
IUPAC Name[5-(5-acetyloxypentan-2-yl)-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-4-yl] 3-methylpentanoate
SMILESC=C1C(=O)OC2CC(C)=C(C(C)CCCOC(C)=O)C(OC(=O)CC(C)CC)C12
InChIInChI=1S/C23H34O6/c1-7-13(2)11-19(25)29-22-20(14(3)9-8-10-27-17(6)24)15(4)12-18-21(22)16(5)23(26)28-18/h13-14,18,21-22H,5,7-12H2,1-4,6H3
InChIKeyVARCUXZWTHLZBR-UHFFFAOYSA-N
XLogP4.13
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 [5-(5-acetyloxypentan-2-yl)-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-4-yl] 3-methylpentanoate?
The IUPAC name of [5-(5-acetyloxypentan-2-yl)-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-4-yl] 3-methylpentanoate (CID 75528893) is [5-(5-acetyloxypentan-2-yl)-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-4-yl] 3-methylpentanoate.
What is the SMILES notation for [5-(5-acetyloxypentan-2-yl)-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-4-yl] 3-methylpentanoate?
The canonical SMILES for [5-(5-acetyloxypentan-2-yl)-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-4-yl] 3-methylpentanoate is C=C1C(=O)OC2CC(C)=C(C(C)CCCOC(C)=O)C(OC(=O)CC(C)CC)C12.
What is the InChIKey of [5-(5-acetyloxypentan-2-yl)-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-4-yl] 3-methylpentanoate?
The InChIKey is VARCUXZWTHLZBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34O6/c1-7-13(2)11-19(25)29-22-20(14(3)9-8-10-27-17(6)24)15(4)12-18-21(22)16(5)23(26)28-18/h13-14,18,21-22H,5,7-12H2,1-4,6H3.
What are the key properties of [5-(5-acetyloxypentan-2-yl)-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-4-yl] 3-methylpentanoate?
[5-(5-acetyloxypentan-2-yl)-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-4-yl] 3-methylpentanoate has a molecular weight of 406.52 g/mol, XLogP of 4.13, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(5-acetyloxypentan-2-yl)-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-4-yl] 3-methylpentanoate is sourced from PubChem (CID 75528893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).