6-(3,4-dimethoxybutyl)-4-[5-(3,3-dimethoxypropyl)-2-hydroxyphenyl]-2,3-dimethoxyphenol

C25H36O8 — CID 126704374

IUPAC6-(3,4-dimethoxybutyl)-4-[5-(3,3-dimethoxypropyl)-2-hydroxyphenyl]-2,3-dimethoxyphenol
SMILESCOCC(CCc1cc(-c2cc(CCC(OC)OC)ccc2O)c(OC)c(OC)c1O)OC
InChIInChI=1S/C25H36O8/c1-28-15-18(29-2)10-9-17-14-20(24(32-5)25(33-6)23(17)27)19-13-16(7-11-21(19)26)8-12-22(30-3)31-4/h7,11,13-14,18,22,26-27H,8-10,12,15H2,1-6H3
InChIKeyINHROMVWIFXMLI-UHFFFAOYSA-N
MW464.56 g/mol
LogP3.93
Rot. Bonds14

About 6-(3,4-dimethoxybutyl)-4-[5-(3,3-dimethoxypropyl)-2-hydroxyphenyl]-2,3-dimethoxyphenol

6-(3,4-dimethoxybutyl)-4-[5-(3,3-dimethoxypropyl)-2-hydroxyphenyl]-2,3-dimethoxyphenol (PubChem CID 126704374) has the molecular formula C25H36O8 and a molecular weight of 464.56 g/mol. Its IUPAC name is 6-(3,4-dimethoxybutyl)-4-[5-(3,3-dimethoxypropyl)-2-hydroxyphenyl]-2,3-dimethoxyphenol.

Molecular Properties

Compound Name6-(3,4-dimethoxybutyl)-4-[5-(3,3-dimethoxypropyl)-2-hydroxyphenyl]-2,3-dimethoxyphenol
PubChem CID126704374
Molecular FormulaC25H36O8
Molecular Weight464.56 g/mol
Exact Mass464.24
IUPAC Name6-(3,4-dimethoxybutyl)-4-[5-(3,3-dimethoxypropyl)-2-hydroxyphenyl]-2,3-dimethoxyphenol
SMILESCOCC(CCc1cc(-c2cc(CCC(OC)OC)ccc2O)c(OC)c(OC)c1O)OC
InChIInChI=1S/C25H36O8/c1-28-15-18(29-2)10-9-17-14-20(24(32-5)25(33-6)23(17)27)19-13-16(7-11-21(19)26)8-12-22(30-3)31-4/h7,11,13-14,18,22,26-27H,8-10,12,15H2,1-6H3
InChIKeyINHROMVWIFXMLI-UHFFFAOYSA-N
XLogP3.93
TPSA95.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-(5-ethyl-2-hydroxyphenyl)-6-hex-5-ynyl-2,3-dimethoxyphenol
CID 134242006
(5S)-1,7-bis(3,4-dihydroxyphenyl)-5-methoxyheptan-3-one
CID 11660490
2-methoxy-3,4-bis(4-methylphenyl)-6-propylphenol
CID 57154102
2-(2-hydroxy-5-prop-2-enylphenyl)-4-(3-methoxypropyl)phenol
CID 163721087
4-[2-(4-hydroxyphenyl)ethyl]-2-[2-methoxy-5-[2-(4-methoxyphenyl)ethyl]phenyl]phenol
CID 172870463
1-(3,3-dimethoxypropyl)-2-methylbenzene
CID 102208154
(3R,5R)-1,7-bis(4-hydroxy-3-methoxyphenyl)heptane-3,5-diol
CID 10883331
4-(3,4-dimethoxyphenyl)-1-methoxybutan-2-ol
CID 79422604
4-(3-ethylpentyl)-2-methoxyphenol
CID 142654270
4-[2-(3,4-dimethoxyphenyl)ethyl]-6-[5-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dihydroxyphenyl]benzene-1,3-diol
CID 172870583
3-methoxy-5-[2-(3-methoxyphenyl)ethyl]benzene-1,2,4-triol
CID 175822516
4-(3-aminobutyl)-2-methoxyphenol chloride
CID 45108613

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dimethoxybutyl)-4-[5-(3,3-dimethoxypropyl)-2-hydroxyphenyl]-2,3-dimethoxyphenol?
The IUPAC name of 6-(3,4-dimethoxybutyl)-4-[5-(3,3-dimethoxypropyl)-2-hydroxyphenyl]-2,3-dimethoxyphenol (CID 126704374) is 6-(3,4-dimethoxybutyl)-4-[5-(3,3-dimethoxypropyl)-2-hydroxyphenyl]-2,3-dimethoxyphenol.
What is the SMILES notation for 6-(3,4-dimethoxybutyl)-4-[5-(3,3-dimethoxypropyl)-2-hydroxyphenyl]-2,3-dimethoxyphenol?
The canonical SMILES for 6-(3,4-dimethoxybutyl)-4-[5-(3,3-dimethoxypropyl)-2-hydroxyphenyl]-2,3-dimethoxyphenol is COCC(CCc1cc(-c2cc(CCC(OC)OC)ccc2O)c(OC)c(OC)c1O)OC.
What is the InChIKey of 6-(3,4-dimethoxybutyl)-4-[5-(3,3-dimethoxypropyl)-2-hydroxyphenyl]-2,3-dimethoxyphenol?
The InChIKey is INHROMVWIFXMLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36O8/c1-28-15-18(29-2)10-9-17-14-20(24(32-5)25(33-6)23(17)27)19-13-16(7-11-21(19)26)8-12-22(30-3)31-4/h7,11,13-14,18,22,26-27H,8-10,12,15H2,1-6H3.
What are the key properties of 6-(3,4-dimethoxybutyl)-4-[5-(3,3-dimethoxypropyl)-2-hydroxyphenyl]-2,3-dimethoxyphenol?
6-(3,4-dimethoxybutyl)-4-[5-(3,3-dimethoxypropyl)-2-hydroxyphenyl]-2,3-dimethoxyphenol has a molecular weight of 464.56 g/mol, XLogP of 3.93, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dimethoxybutyl)-4-[5-(3,3-dimethoxypropyl)-2-hydroxyphenyl]-2,3-dimethoxyphenol is sourced from PubChem (CID 126704374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).