5-[(2S,3R)-4-(3-hydroxy-4-methoxyphenyl)-2,3-dimethylbutyl]-2,3-dimethoxyphenol

C21H28O5 — CID 146075484

IUPAC5-[(2S,3R)-4-(3-hydroxy-4-methoxyphenyl)-2,3-dimethylbutyl]-2,3-dimethoxyphenol
SMILESCOc1ccc(C[C@@H](C)[C@@H](C)Cc2cc(O)c(OC)c(OC)c2)cc1O
InChIInChI=1S/C21H28O5/c1-13(8-15-6-7-19(24-3)17(22)10-15)14(2)9-16-11-18(23)21(26-5)20(12-16)25-4/h6-7,10-14,22-23H,8-9H2,1-5H3/t13-,14+/m1/s1
InChIKeyAYPLZNRYBLNHNZ-KGLIPLIRSA-N
MW360.45 g/mol
LogP4.18
Rot. Bonds8

About 5-[(2S,3R)-4-(3-hydroxy-4-methoxyphenyl)-2,3-dimethylbutyl]-2,3-dimethoxyphenol

5-[(2S,3R)-4-(3-hydroxy-4-methoxyphenyl)-2,3-dimethylbutyl]-2,3-dimethoxyphenol (PubChem CID 146075484) has the molecular formula C21H28O5 and a molecular weight of 360.45 g/mol. Its IUPAC name is 5-[(2S,3R)-4-(3-hydroxy-4-methoxyphenyl)-2,3-dimethylbutyl]-2,3-dimethoxyphenol.

Molecular Properties

Compound Name5-[(2S,3R)-4-(3-hydroxy-4-methoxyphenyl)-2,3-dimethylbutyl]-2,3-dimethoxyphenol
PubChem CID146075484
Molecular FormulaC21H28O5
Molecular Weight360.45 g/mol
Exact Mass360.19
IUPAC Name5-[(2S,3R)-4-(3-hydroxy-4-methoxyphenyl)-2,3-dimethylbutyl]-2,3-dimethoxyphenol
SMILESCOc1ccc(C[C@@H](C)[C@@H](C)Cc2cc(O)c(OC)c(OC)c2)cc1O
InChIInChI=1S/C21H28O5/c1-13(8-15-6-7-19(24-3)17(22)10-15)14(2)9-16-11-18(23)21(26-5)20(12-16)25-4/h6-7,10-14,22-23H,8-9H2,1-5H3/t13-,14+/m1/s1
InChIKeyAYPLZNRYBLNHNZ-KGLIPLIRSA-N
XLogP4.18
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(2S,3R)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-2,3-dimethoxyphenol
CID 162986164
4-[(2R,3S)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-2-methoxyphenol
CID 11725068
4-[(2R,3R)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-1,2-dimethoxybenzene
CID 515707
5-[2-[1-(3-hydroxy-4-methoxyphenyl)propan-2-yloxy]propyl]-2-methoxyphenol
CID 139528672
5-[(2R,3S)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-2-methoxyphenol
CID 102322865
2-methoxy-5-(2-methylpentyl)phenol
CID 154974152
3-(3-hydroxy-4-methoxyphenyl)-2-methylpropanal
CID 83830640
4-[4-(4-aminooxy-3-hydroxyphenyl)-2,3-dimethylbutyl]benzene-1,2-diol
CID 122490663
5-[2-(3-bromo-4,5-dimethoxyphenyl)ethyl]-2-methoxyphenol
CID 172870436
[(1R)-2-(3-hydroxy-4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)ethyl] carbonochloridate
CID 87446204
4-[4-(4-ethenyl-3-methoxyphenyl)-2,3-dimethylbutyl]-2-methoxyphenol
CID 18716327
5-[2-(3-hydroxy-4,5-dimethoxyphenyl)ethyl]benzene-1,2,3-triol
CID 172870539

Frequently Asked Questions

What is the IUPAC name of 5-[(2S,3R)-4-(3-hydroxy-4-methoxyphenyl)-2,3-dimethylbutyl]-2,3-dimethoxyphenol?
The IUPAC name of 5-[(2S,3R)-4-(3-hydroxy-4-methoxyphenyl)-2,3-dimethylbutyl]-2,3-dimethoxyphenol (CID 146075484) is 5-[(2S,3R)-4-(3-hydroxy-4-methoxyphenyl)-2,3-dimethylbutyl]-2,3-dimethoxyphenol.
What is the SMILES notation for 5-[(2S,3R)-4-(3-hydroxy-4-methoxyphenyl)-2,3-dimethylbutyl]-2,3-dimethoxyphenol?
The canonical SMILES for 5-[(2S,3R)-4-(3-hydroxy-4-methoxyphenyl)-2,3-dimethylbutyl]-2,3-dimethoxyphenol is COc1ccc(C[C@@H](C)[C@@H](C)Cc2cc(O)c(OC)c(OC)c2)cc1O.
What is the InChIKey of 5-[(2S,3R)-4-(3-hydroxy-4-methoxyphenyl)-2,3-dimethylbutyl]-2,3-dimethoxyphenol?
The InChIKey is AYPLZNRYBLNHNZ-KGLIPLIRSA-N. The full InChI is InChI=1S/C21H28O5/c1-13(8-15-6-7-19(24-3)17(22)10-15)14(2)9-16-11-18(23)21(26-5)20(12-16)25-4/h6-7,10-14,22-23H,8-9H2,1-5H3/t13-,14+/m1/s1.
What are the key properties of 5-[(2S,3R)-4-(3-hydroxy-4-methoxyphenyl)-2,3-dimethylbutyl]-2,3-dimethoxyphenol?
5-[(2S,3R)-4-(3-hydroxy-4-methoxyphenyl)-2,3-dimethylbutyl]-2,3-dimethoxyphenol has a molecular weight of 360.45 g/mol, XLogP of 4.18, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S,3R)-4-(3-hydroxy-4-methoxyphenyl)-2,3-dimethylbutyl]-2,3-dimethoxyphenol is sourced from PubChem (CID 146075484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).