[4,5-dihydroxy-8-[4-(6-pentyl-1-benzofuran-2-yl)phenoxy]octyl] 2-tert-butyl-2,4,4-trimethylpentanoate

C39H58O6 — CID 155238643

IUPAC[4,5-dihydroxy-8-[4-(6-pentyl-1-benzofuran-2-yl)phenoxy]octyl] 2-tert-butyl-2,4,4-trimethylpentanoate
SMILESCCCCCc1ccc2cc(-c3ccc(OCCCC(O)C(O)CCCOC(=O)C(C)(CC(C)(C)C)C(C)(C)C)cc3)oc2c1
InChIInChI=1S/C39H58O6/c1-9-10-11-14-28-17-18-30-26-35(45-34(30)25-28)29-19-21-31(22-20-29)43-23-12-15-32(40)33(41)16-13-24-44-36(42)39(8,38(5,6)7)27-37(2,3)4/h17-22,25-26,32-33,40-41H,9-16,23-24,27H2,1-8H3
InChIKeyRHFDJDWBQBHSPM-UHFFFAOYSA-N
MW622.89 g/mol
LogP9.53
Rot. Bonds17

About [4,5-dihydroxy-8-[4-(6-pentyl-1-benzofuran-2-yl)phenoxy]octyl] 2-tert-butyl-2,4,4-trimethylpentanoate

[4,5-dihydroxy-8-[4-(6-pentyl-1-benzofuran-2-yl)phenoxy]octyl] 2-tert-butyl-2,4,4-trimethylpentanoate (PubChem CID 155238643) has the molecular formula C39H58O6 and a molecular weight of 622.89 g/mol. Its IUPAC name is [4,5-dihydroxy-8-[4-(6-pentyl-1-benzofuran-2-yl)phenoxy]octyl] 2-tert-butyl-2,4,4-trimethylpentanoate.

Molecular Properties

Compound Name[4,5-dihydroxy-8-[4-(6-pentyl-1-benzofuran-2-yl)phenoxy]octyl] 2-tert-butyl-2,4,4-trimethylpentanoate
PubChem CID155238643
Molecular FormulaC39H58O6
Molecular Weight622.89 g/mol
Exact Mass622.42
IUPAC Name[4,5-dihydroxy-8-[4-(6-pentyl-1-benzofuran-2-yl)phenoxy]octyl] 2-tert-butyl-2,4,4-trimethylpentanoate
SMILESCCCCCc1ccc2cc(-c3ccc(OCCCC(O)C(O)CCCOC(=O)C(C)(CC(C)(C)C)C(C)(C)C)cc3)oc2c1
InChIInChI=1S/C39H58O6/c1-9-10-11-14-28-17-18-30-26-35(45-34(30)25-28)29-19-21-31(22-20-29)43-23-12-15-32(40)33(41)16-13-24-44-36(42)39(8,38(5,6)7)27-37(2,3)4/h17-22,25-26,32-33,40-41H,9-16,23-24,27H2,1-8H3
InChIKeyRHFDJDWBQBHSPM-UHFFFAOYSA-N
XLogP9.53
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.89
LogP ≤ 59.53
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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Related Compounds

[8-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]oxy]-4,5-dihydroxyoctyl] 4,4-dimethyl-2-propan-2-ylpentanoate
CID 155238766
[4,5-dihydroxy-8-[(2-phenyl-1-benzofuran-6-yl)oxy]octyl] 2,2-dimethylbutanoate
CID 154601562
[3,3,4,4,5,5,6,6-octafluoro-8-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxyoctyl] 2-tert-butyl-2,4,4-trimethylpentanoate
CID 155262656
[4-hydroxy-8-[[2-[5-(3-hydroxypropyl)-3-(trifluoromethoxy)thiophen-2-yl]-1-benzofuran-6-yl]oxy]-5-nitrosooctyl] 2-tert-butyl-2,4,4-trimethylpentanoate
CID 155238667
[4,5-dihydroxy-8-[(2-phenyl-1-benzofuran-6-yl)oxy]octyl] 2-tert-butyl-4,4-dimethylpentanoate
CID 155238656
[4,5-dihydroxy-8-[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]octyl] 2-methylprop-2-enoate
CID 154601477
[6-[[2-(4-ethyl-3-pyridinyl)-1-benzofuran-6-yl]oxy]-5-hydroxyhexyl] 2-tert-butyl-2,4,4-trimethylpentanoate
CID 155238625
(4-hexoxyphenyl) 2-(4-heptylphenyl)-1-benzofuran-5-carboxylate
CID 139945725
[4,4-difluoro-7-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanylheptyl] 2-tert-butyl-2,4,4-trimethylpentanoate
CID 155262727
[2-oxo-3-(4-pentylphenyl)chromen-7-yl]oxymethyl 2-methylpropanoate
CID 153303633
[4,5-dihydroxy-8-[[2-[4-(3-hydroxypropyl)-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]oxy]octyl] 2-methylprop-2-enoate
CID 155238553
[2-hydroxy-6-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]oxy]hexyl] 2-methylpropanoate
CID 155238658

Frequently Asked Questions

What is the IUPAC name of [4,5-dihydroxy-8-[4-(6-pentyl-1-benzofuran-2-yl)phenoxy]octyl] 2-tert-butyl-2,4,4-trimethylpentanoate?
The IUPAC name of [4,5-dihydroxy-8-[4-(6-pentyl-1-benzofuran-2-yl)phenoxy]octyl] 2-tert-butyl-2,4,4-trimethylpentanoate (CID 155238643) is [4,5-dihydroxy-8-[4-(6-pentyl-1-benzofuran-2-yl)phenoxy]octyl] 2-tert-butyl-2,4,4-trimethylpentanoate.
What is the SMILES notation for [4,5-dihydroxy-8-[4-(6-pentyl-1-benzofuran-2-yl)phenoxy]octyl] 2-tert-butyl-2,4,4-trimethylpentanoate?
The canonical SMILES for [4,5-dihydroxy-8-[4-(6-pentyl-1-benzofuran-2-yl)phenoxy]octyl] 2-tert-butyl-2,4,4-trimethylpentanoate is CCCCCc1ccc2cc(-c3ccc(OCCCC(O)C(O)CCCOC(=O)C(C)(CC(C)(C)C)C(C)(C)C)cc3)oc2c1.
What is the InChIKey of [4,5-dihydroxy-8-[4-(6-pentyl-1-benzofuran-2-yl)phenoxy]octyl] 2-tert-butyl-2,4,4-trimethylpentanoate?
The InChIKey is RHFDJDWBQBHSPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H58O6/c1-9-10-11-14-28-17-18-30-26-35(45-34(30)25-28)29-19-21-31(22-20-29)43-23-12-15-32(40)33(41)16-13-24-44-36(42)39(8,38(5,6)7)27-37(2,3)4/h17-22,25-26,32-33,40-41H,9-16,23-24,27H2,1-8H3.
What are the key properties of [4,5-dihydroxy-8-[4-(6-pentyl-1-benzofuran-2-yl)phenoxy]octyl] 2-tert-butyl-2,4,4-trimethylpentanoate?
[4,5-dihydroxy-8-[4-(6-pentyl-1-benzofuran-2-yl)phenoxy]octyl] 2-tert-butyl-2,4,4-trimethylpentanoate has a molecular weight of 622.89 g/mol, XLogP of 9.53, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5-dihydroxy-8-[4-(6-pentyl-1-benzofuran-2-yl)phenoxy]octyl] 2-tert-butyl-2,4,4-trimethylpentanoate is sourced from PubChem (CID 155238643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).