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

C33H46O6 — CID 155238656

IUPAC[4,5-dihydroxy-8-[(2-phenyl-1-benzofuran-6-yl)oxy]octyl] 2-tert-butyl-4,4-dimethylpentanoate
SMILESCC(C)(C)CC(C(=O)OCCCC(O)C(O)CCCOc1ccc2cc(-c3ccccc3)oc2c1)C(C)(C)C
InChIInChI=1S/C33H46O6/c1-32(2,3)22-26(33(4,5)6)31(36)38-19-11-15-28(35)27(34)14-10-18-37-25-17-16-24-20-29(39-30(24)21-25)23-12-8-7-9-13-23/h7-9,12-13,16-17,20-21,26-28,34-35H,10-11,14-15,18-19,22H2,1-6H3
InChIKeyNZADRBIPOSKRHU-UHFFFAOYSA-N
MW538.73 g/mol
LogP7.40
Rot. Bonds13

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

[4,5-dihydroxy-8-[(2-phenyl-1-benzofuran-6-yl)oxy]octyl] 2-tert-butyl-4,4-dimethylpentanoate (PubChem CID 155238656) has the molecular formula C33H46O6 and a molecular weight of 538.73 g/mol. Its IUPAC name is [4,5-dihydroxy-8-[(2-phenyl-1-benzofuran-6-yl)oxy]octyl] 2-tert-butyl-4,4-dimethylpentanoate.

Molecular Properties

Compound Name[4,5-dihydroxy-8-[(2-phenyl-1-benzofuran-6-yl)oxy]octyl] 2-tert-butyl-4,4-dimethylpentanoate
PubChem CID155238656
Molecular FormulaC33H46O6
Molecular Weight538.73 g/mol
Exact Mass538.33
IUPAC Name[4,5-dihydroxy-8-[(2-phenyl-1-benzofuran-6-yl)oxy]octyl] 2-tert-butyl-4,4-dimethylpentanoate
SMILESCC(C)(C)CC(C(=O)OCCCC(O)C(O)CCCOc1ccc2cc(-c3ccccc3)oc2c1)C(C)(C)C
InChIInChI=1S/C33H46O6/c1-32(2,3)22-26(33(4,5)6)31(36)38-19-11-15-28(35)27(34)14-10-18-37-25-17-16-24-20-29(39-30(24)21-25)23-12-8-7-9-13-23/h7-9,12-13,16-17,20-21,26-28,34-35H,10-11,14-15,18-19,22H2,1-6H3
InChIKeyNZADRBIPOSKRHU-UHFFFAOYSA-N
XLogP7.40
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.73
LogP ≤ 57.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4,5-dihydroxy-8-[(2-phenyl-1-benzofuran-6-yl)oxy]octyl] 2-tert-butyl-4,4-dimethylpentanoate with MolForge

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Launch Full Analysis

Related Compounds

[4,5-dihydroxy-8-[(2-phenyl-1-benzofuran-6-yl)oxy]octyl] 2,2-dimethylbutanoate
CID 154601562
[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-[4-(6-pentyl-1-benzofuran-2-yl)phenoxy]octyl] 2-tert-butyl-2,4,4-trimethylpentanoate
CID 155238643
[4,5,7,8-tetrahydroxy-9-[[2-[5-pentyl-3-(trifluoromethoxy)furan-2-yl]-1-benzofuran-6-yl]oxy]nonyl] 4-amino-2-(2-aminopropan-2-yl)-4-methylpentanoate
CID 154029958
[5-[[2-(4-ethyl-3-pyridinyl)-1-benzofuran-6-yl]oxymethyl]-6-hydroxyhexyl] 2-(2-aminopropan-2-yl)-4,4-dimethylpentanoate
CID 155238787
[2-methyl-4-[(2-phenyl-1-benzofuran-6-yl)oxy]pentan-2-yl] 2-tert-butyl-2,4,4-trimethylpentanoate
CID 166777169
[4,5-dihydroxy-8-[[2-[5-(3-hydroxypropyl)-3-(trifluoromethoxy)thiophen-2-yl]-1-benzofuran-6-yl]oxy]octyl] 2-methylprop-2-enoate
CID 155238546
[4,5-dihydroxy-8-[[2-[4-(3-hydroxypropyl)-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]oxy]octyl] 2-methylprop-2-enoate
CID 155238553
[2-methyl-4-[(2-phenyl-1-benzofuran-6-yl)oxy]pentan-2-yl] 2-ethyl-2,4,4-trimethylpentanoate
CID 170047988
2-[4-(5-phenoxypentoxy)phenyl]-1-benzofuran-6-carboximidamide
CID 45271050
ethane;[(E)-8-(2-oxo-3-phenylchromen-7-yl)oxyoct-4-enyl] prop-2-enoate
CID 145263388
[4,5-dihydroxy-8-[[2-[5-(3-hydroxypropyl)-1-methyl-3-(trifluoromethoxy)pyrrol-2-yl]-1-benzofuran-6-yl]oxy]octyl] 2-methylprop-2-enoate
CID 155238757

Frequently Asked Questions

What is the IUPAC name of [4,5-dihydroxy-8-[(2-phenyl-1-benzofuran-6-yl)oxy]octyl] 2-tert-butyl-4,4-dimethylpentanoate?
The IUPAC name of [4,5-dihydroxy-8-[(2-phenyl-1-benzofuran-6-yl)oxy]octyl] 2-tert-butyl-4,4-dimethylpentanoate (CID 155238656) is [4,5-dihydroxy-8-[(2-phenyl-1-benzofuran-6-yl)oxy]octyl] 2-tert-butyl-4,4-dimethylpentanoate.
What is the SMILES notation for [4,5-dihydroxy-8-[(2-phenyl-1-benzofuran-6-yl)oxy]octyl] 2-tert-butyl-4,4-dimethylpentanoate?
The canonical SMILES for [4,5-dihydroxy-8-[(2-phenyl-1-benzofuran-6-yl)oxy]octyl] 2-tert-butyl-4,4-dimethylpentanoate is CC(C)(C)CC(C(=O)OCCCC(O)C(O)CCCOc1ccc2cc(-c3ccccc3)oc2c1)C(C)(C)C.
What is the InChIKey of [4,5-dihydroxy-8-[(2-phenyl-1-benzofuran-6-yl)oxy]octyl] 2-tert-butyl-4,4-dimethylpentanoate?
The InChIKey is NZADRBIPOSKRHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46O6/c1-32(2,3)22-26(33(4,5)6)31(36)38-19-11-15-28(35)27(34)14-10-18-37-25-17-16-24-20-29(39-30(24)21-25)23-12-8-7-9-13-23/h7-9,12-13,16-17,20-21,26-28,34-35H,10-11,14-15,18-19,22H2,1-6H3.
What are the key properties of [4,5-dihydroxy-8-[(2-phenyl-1-benzofuran-6-yl)oxy]octyl] 2-tert-butyl-4,4-dimethylpentanoate?
[4,5-dihydroxy-8-[(2-phenyl-1-benzofuran-6-yl)oxy]octyl] 2-tert-butyl-4,4-dimethylpentanoate has a molecular weight of 538.73 g/mol, XLogP of 7.40, 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-tert-butyl-4,4-dimethylpentanoate is sourced from PubChem (CID 155238656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).