2-(2,5-dihydroxyphenyl)-6-(4-ethyl-1-hydroxy-3-oxooctyl)-2-methyl-6H-furo[3,4-d][1,3]dioxol-4-one

C22H28O8 — CID 25069187

IUPAC2-(2,5-dihydroxyphenyl)-6-(4-ethyl-1-hydroxy-3-oxooctyl)-2-methyl-6H-furo[3,4-d][1,3]dioxol-4-one
SMILESCCCCC(CC)C(=O)CC(O)C1OC(=O)C2=C1OC(C)(c1cc(O)ccc1O)O2
InChIInChI=1S/C22H28O8/c1-4-6-7-12(5-2)16(25)11-17(26)18-19-20(21(27)28-18)30-22(3,29-19)14-10-13(23)8-9-15(14)24/h8-10,12,17-18,23-24,26H,4-7,11H2,1-3H3
InChIKeyUZWCXWAFAVFPQF-UHFFFAOYSA-N
MW420.46 g/mol
LogP2.99
Rot. Bonds9

About 2-(2,5-dihydroxyphenyl)-6-(4-ethyl-1-hydroxy-3-oxooctyl)-2-methyl-6H-furo[3,4-d][1,3]dioxol-4-one

2-(2,5-dihydroxyphenyl)-6-(4-ethyl-1-hydroxy-3-oxooctyl)-2-methyl-6H-furo[3,4-d][1,3]dioxol-4-one (PubChem CID 25069187) has the molecular formula C22H28O8 and a molecular weight of 420.46 g/mol. Its IUPAC name is 2-(2,5-dihydroxyphenyl)-6-(4-ethyl-1-hydroxy-3-oxooctyl)-2-methyl-6H-furo[3,4-d][1,3]dioxol-4-one.

Molecular Properties

Compound Name2-(2,5-dihydroxyphenyl)-6-(4-ethyl-1-hydroxy-3-oxooctyl)-2-methyl-6H-furo[3,4-d][1,3]dioxol-4-one
PubChem CID25069187
Molecular FormulaC22H28O8
Molecular Weight420.46 g/mol
Exact Mass420.18
IUPAC Name2-(2,5-dihydroxyphenyl)-6-(4-ethyl-1-hydroxy-3-oxooctyl)-2-methyl-6H-furo[3,4-d][1,3]dioxol-4-one
SMILESCCCCC(CC)C(=O)CC(O)C1OC(=O)C2=C1OC(C)(c1cc(O)ccc1O)O2
InChIInChI=1S/C22H28O8/c1-4-6-7-12(5-2)16(25)11-17(26)18-19-20(21(27)28-18)30-22(3,29-19)14-10-13(23)8-9-15(14)24/h8-10,12,17-18,23-24,26H,4-7,11H2,1-3H3
InChIKeyUZWCXWAFAVFPQF-UHFFFAOYSA-N
XLogP2.99
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dihydroxyphenyl)-6-(4-ethyl-1-hydroxy-3-oxooctyl)-2-methyl-6H-furo[3,4-d][1,3]dioxol-4-one?
The IUPAC name of 2-(2,5-dihydroxyphenyl)-6-(4-ethyl-1-hydroxy-3-oxooctyl)-2-methyl-6H-furo[3,4-d][1,3]dioxol-4-one (CID 25069187) is 2-(2,5-dihydroxyphenyl)-6-(4-ethyl-1-hydroxy-3-oxooctyl)-2-methyl-6H-furo[3,4-d][1,3]dioxol-4-one.
What is the SMILES notation for 2-(2,5-dihydroxyphenyl)-6-(4-ethyl-1-hydroxy-3-oxooctyl)-2-methyl-6H-furo[3,4-d][1,3]dioxol-4-one?
The canonical SMILES for 2-(2,5-dihydroxyphenyl)-6-(4-ethyl-1-hydroxy-3-oxooctyl)-2-methyl-6H-furo[3,4-d][1,3]dioxol-4-one is CCCCC(CC)C(=O)CC(O)C1OC(=O)C2=C1OC(C)(c1cc(O)ccc1O)O2.
What is the InChIKey of 2-(2,5-dihydroxyphenyl)-6-(4-ethyl-1-hydroxy-3-oxooctyl)-2-methyl-6H-furo[3,4-d][1,3]dioxol-4-one?
The InChIKey is UZWCXWAFAVFPQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O8/c1-4-6-7-12(5-2)16(25)11-17(26)18-19-20(21(27)28-18)30-22(3,29-19)14-10-13(23)8-9-15(14)24/h8-10,12,17-18,23-24,26H,4-7,11H2,1-3H3.
What are the key properties of 2-(2,5-dihydroxyphenyl)-6-(4-ethyl-1-hydroxy-3-oxooctyl)-2-methyl-6H-furo[3,4-d][1,3]dioxol-4-one?
2-(2,5-dihydroxyphenyl)-6-(4-ethyl-1-hydroxy-3-oxooctyl)-2-methyl-6H-furo[3,4-d][1,3]dioxol-4-one has a molecular weight of 420.46 g/mol, XLogP of 2.99, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dihydroxyphenyl)-6-(4-ethyl-1-hydroxy-3-oxooctyl)-2-methyl-6H-furo[3,4-d][1,3]dioxol-4-one is sourced from PubChem (CID 25069187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).