[4,5-dihydroxy-8-[(2-phenyl-1-benzofuran-6-yl)oxy]octyl] 2,2-dimethylbutanoate

C28H36O6 — CID 154601562

IUPAC[4,5-dihydroxy-8-[(2-phenyl-1-benzofuran-6-yl)oxy]octyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCCC(O)C(O)CCCOc1ccc2cc(-c3ccccc3)oc2c1
InChIInChI=1S/C28H36O6/c1-4-28(2,3)27(31)33-17-9-13-24(30)23(29)12-8-16-32-22-15-14-21-18-25(34-26(21)19-22)20-10-6-5-7-11-20/h5-7,10-11,14-15,18-19,23-24,29-30H,4,8-9,12-13,16-17H2,1-3H3
InChIKeyYCCZHNWNEMQCDM-UHFFFAOYSA-N
MW468.59 g/mol
LogP5.74
Rot. Bonds13

About [4,5-dihydroxy-8-[(2-phenyl-1-benzofuran-6-yl)oxy]octyl] 2,2-dimethylbutanoate

[4,5-dihydroxy-8-[(2-phenyl-1-benzofuran-6-yl)oxy]octyl] 2,2-dimethylbutanoate (PubChem CID 154601562) has the molecular formula C28H36O6 and a molecular weight of 468.59 g/mol. Its IUPAC name is [4,5-dihydroxy-8-[(2-phenyl-1-benzofuran-6-yl)oxy]octyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[4,5-dihydroxy-8-[(2-phenyl-1-benzofuran-6-yl)oxy]octyl] 2,2-dimethylbutanoate
PubChem CID154601562
Molecular FormulaC28H36O6
Molecular Weight468.59 g/mol
Exact Mass468.25
IUPAC Name[4,5-dihydroxy-8-[(2-phenyl-1-benzofuran-6-yl)oxy]octyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCCC(O)C(O)CCCOc1ccc2cc(-c3ccccc3)oc2c1
InChIInChI=1S/C28H36O6/c1-4-28(2,3)27(31)33-17-9-13-24(30)23(29)12-8-16-32-22-15-14-21-18-25(34-26(21)19-22)20-10-6-5-7-11-20/h5-7,10-11,14-15,18-19,23-24,29-30H,4,8-9,12-13,16-17H2,1-3H3
InChIKeyYCCZHNWNEMQCDM-UHFFFAOYSA-N
XLogP5.74
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.59
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4,5-dihydroxy-8-[(2-phenyl-1-benzofuran-6-yl)oxy]octyl] 2,2-dimethylbutanoate?
The IUPAC name of [4,5-dihydroxy-8-[(2-phenyl-1-benzofuran-6-yl)oxy]octyl] 2,2-dimethylbutanoate (CID 154601562) is [4,5-dihydroxy-8-[(2-phenyl-1-benzofuran-6-yl)oxy]octyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [4,5-dihydroxy-8-[(2-phenyl-1-benzofuran-6-yl)oxy]octyl] 2,2-dimethylbutanoate?
The canonical SMILES for [4,5-dihydroxy-8-[(2-phenyl-1-benzofuran-6-yl)oxy]octyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCCCC(O)C(O)CCCOc1ccc2cc(-c3ccccc3)oc2c1.
What is the InChIKey of [4,5-dihydroxy-8-[(2-phenyl-1-benzofuran-6-yl)oxy]octyl] 2,2-dimethylbutanoate?
The InChIKey is YCCZHNWNEMQCDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36O6/c1-4-28(2,3)27(31)33-17-9-13-24(30)23(29)12-8-16-32-22-15-14-21-18-25(34-26(21)19-22)20-10-6-5-7-11-20/h5-7,10-11,14-15,18-19,23-24,29-30H,4,8-9,12-13,16-17H2,1-3H3.
What are the key properties of [4,5-dihydroxy-8-[(2-phenyl-1-benzofuran-6-yl)oxy]octyl] 2,2-dimethylbutanoate?
[4,5-dihydroxy-8-[(2-phenyl-1-benzofuran-6-yl)oxy]octyl] 2,2-dimethylbutanoate has a molecular weight of 468.59 g/mol, XLogP of 5.74, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5-dihydroxy-8-[(2-phenyl-1-benzofuran-6-yl)oxy]octyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 154601562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).