5-[4-(4-hydroxy-3-methoxyphenyl)-3-methylbutan-2-yl]-3-methoxybenzene-1,2-diol

C19H24O5 — CID 76535667

IUPAC5-[4-(4-hydroxy-3-methoxyphenyl)-3-methylbutan-2-yl]-3-methoxybenzene-1,2-diol
SMILESCOc1cc(CC(C)C(C)c2cc(O)c(O)c(OC)c2)ccc1O
InChIInChI=1S/C19H24O5/c1-11(7-13-5-6-15(20)17(8-13)23-3)12(2)14-9-16(21)19(22)18(10-14)24-4/h5-6,8-12,20-22H,7H2,1-4H3
InChIKeyZZYMCNQFEJEDAR-UHFFFAOYSA-N
MW332.40 g/mol
LogP3.80
Rot. Bonds6

About 5-[4-(4-hydroxy-3-methoxyphenyl)-3-methylbutan-2-yl]-3-methoxybenzene-1,2-diol

5-[4-(4-hydroxy-3-methoxyphenyl)-3-methylbutan-2-yl]-3-methoxybenzene-1,2-diol (PubChem CID 76535667) has the molecular formula C19H24O5 and a molecular weight of 332.40 g/mol. Its IUPAC name is 5-[4-(4-hydroxy-3-methoxyphenyl)-3-methylbutan-2-yl]-3-methoxybenzene-1,2-diol.

Molecular Properties

Compound Name5-[4-(4-hydroxy-3-methoxyphenyl)-3-methylbutan-2-yl]-3-methoxybenzene-1,2-diol
PubChem CID76535667
Molecular FormulaC19H24O5
Molecular Weight332.40 g/mol
Exact Mass332.16
IUPAC Name5-[4-(4-hydroxy-3-methoxyphenyl)-3-methylbutan-2-yl]-3-methoxybenzene-1,2-diol
SMILESCOc1cc(CC(C)C(C)c2cc(O)c(O)c(OC)c2)ccc1O
InChIInChI=1S/C19H24O5/c1-11(7-13-5-6-15(20)17(8-13)23-3)12(2)14-9-16(21)19(22)18(10-14)24-4/h5-6,8-12,20-22H,7H2,1-4H3
InChIKeyZZYMCNQFEJEDAR-UHFFFAOYSA-N
XLogP3.80
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

4-[(2R,3S)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-2-methoxyphenol
CID 11725068
4-(2-iodopropyl)-2-methoxyphenol
CID 89111818
2-(4-hydroxy-3-methoxyphenyl)ethane-1,1-diol
CID 146954758
4-(2-hydroxy-4-methylpentyl)-2-methoxyphenol
CID 139528685
4-[4-(4-ethenyl-3-methoxyphenyl)-2,3-dimethylbutyl]-2-methoxyphenol
CID 18716327
1-(4-hydroxy-3-methoxyphenyl)butane-2,3-diol
CID 71398900
methyl (3R)-4-(4-hydroxy-3-methoxyphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methyl]-3-methylbutanoate
CID 143847693
4-[2-(hydroxyamino)propyl]-2-methoxyphenol
CID 45091599
2-[(2R)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-6-methoxy-4-propylphenol
CID 163016012
4-[(2R)-2-(ethylamino)propyl]-2-methoxyphenol
CID 100950888
4-[2-butoxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]-2-methoxyphenol
CID 90101577
2-[(4-hydroxy-3-methoxyphenyl)methyl]butanoic acid
CID 21120243

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-hydroxy-3-methoxyphenyl)-3-methylbutan-2-yl]-3-methoxybenzene-1,2-diol?
The IUPAC name of 5-[4-(4-hydroxy-3-methoxyphenyl)-3-methylbutan-2-yl]-3-methoxybenzene-1,2-diol (CID 76535667) is 5-[4-(4-hydroxy-3-methoxyphenyl)-3-methylbutan-2-yl]-3-methoxybenzene-1,2-diol.
What is the SMILES notation for 5-[4-(4-hydroxy-3-methoxyphenyl)-3-methylbutan-2-yl]-3-methoxybenzene-1,2-diol?
The canonical SMILES for 5-[4-(4-hydroxy-3-methoxyphenyl)-3-methylbutan-2-yl]-3-methoxybenzene-1,2-diol is COc1cc(CC(C)C(C)c2cc(O)c(O)c(OC)c2)ccc1O.
What is the InChIKey of 5-[4-(4-hydroxy-3-methoxyphenyl)-3-methylbutan-2-yl]-3-methoxybenzene-1,2-diol?
The InChIKey is ZZYMCNQFEJEDAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O5/c1-11(7-13-5-6-15(20)17(8-13)23-3)12(2)14-9-16(21)19(22)18(10-14)24-4/h5-6,8-12,20-22H,7H2,1-4H3.
What are the key properties of 5-[4-(4-hydroxy-3-methoxyphenyl)-3-methylbutan-2-yl]-3-methoxybenzene-1,2-diol?
5-[4-(4-hydroxy-3-methoxyphenyl)-3-methylbutan-2-yl]-3-methoxybenzene-1,2-diol has a molecular weight of 332.40 g/mol, XLogP of 3.80, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-hydroxy-3-methoxyphenyl)-3-methylbutan-2-yl]-3-methoxybenzene-1,2-diol is sourced from PubChem (CID 76535667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).