[5-[(2S,3R)-4-(3,4-dihydroxyphenyl)-2,3-dimethylbutyl]-2-hydroxyphenyl] 4-hydroxybenzoate

C25H26O6 — CID 38363112

IUPAC[5-[(2S,3R)-4-(3,4-dihydroxyphenyl)-2,3-dimethylbutyl]-2-hydroxyphenyl] 4-hydroxybenzoate
SMILESC[C@H](Cc1ccc(O)c(O)c1)[C@@H](C)Cc1ccc(O)c(OC(=O)c2ccc(O)cc2)c1
InChIInChI=1S/C25H26O6/c1-15(11-17-3-9-21(27)23(29)13-17)16(2)12-18-4-10-22(28)24(14-18)31-25(30)19-5-7-20(26)8-6-19/h3-10,13-16,26-29H,11-12H2,1-2H3/t15-,16+/m1/s1
InChIKeyORMBYUPZHHWUEM-CVEARBPZSA-N
MW422.48 g/mol
LogP4.79
Rot. Bonds7

About [5-[(2S,3R)-4-(3,4-dihydroxyphenyl)-2,3-dimethylbutyl]-2-hydroxyphenyl] 4-hydroxybenzoate

[5-[(2S,3R)-4-(3,4-dihydroxyphenyl)-2,3-dimethylbutyl]-2-hydroxyphenyl] 4-hydroxybenzoate (PubChem CID 38363112) has the molecular formula C25H26O6 and a molecular weight of 422.48 g/mol. Its IUPAC name is [5-[(2S,3R)-4-(3,4-dihydroxyphenyl)-2,3-dimethylbutyl]-2-hydroxyphenyl] 4-hydroxybenzoate.

Molecular Properties

Compound Name[5-[(2S,3R)-4-(3,4-dihydroxyphenyl)-2,3-dimethylbutyl]-2-hydroxyphenyl] 4-hydroxybenzoate
PubChem CID38363112
Molecular FormulaC25H26O6
Molecular Weight422.48 g/mol
Exact Mass422.17
IUPAC Name[5-[(2S,3R)-4-(3,4-dihydroxyphenyl)-2,3-dimethylbutyl]-2-hydroxyphenyl] 4-hydroxybenzoate
SMILESC[C@H](Cc1ccc(O)c(O)c1)[C@@H](C)Cc1ccc(O)c(OC(=O)c2ccc(O)cc2)c1
InChIInChI=1S/C25H26O6/c1-15(11-17-3-9-21(27)23(29)13-17)16(2)12-18-4-10-22(28)24(14-18)31-25(30)19-5-7-20(26)8-6-19/h3-10,13-16,26-29H,11-12H2,1-2H3/t15-,16+/m1/s1
InChIKeyORMBYUPZHHWUEM-CVEARBPZSA-N
XLogP4.79
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 54.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(4-aminooxy-3-hydroxyphenyl)-2,3-dimethylbutyl]benzene-1,2-diol
CID 122490663
4-[(2R,3S)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-2-methoxyphenol
CID 11725068
4-[4-[3-hydroxy-4-[(4-methylphenyl)methoxy]phenyl]-2,3-dimethylbutyl]benzene-1,2-diol
CID 21290516
methyl (2R)-2-[(3,4-dihydroxyphenyl)methyl]-3-methylbutanoate
CID 70875448
[4-[4-(2-methylbutyl)phenoxy]carbonylphenyl] 4-hydroxybenzoate
CID 143049995
4-(3,4-dihydroxyphenyl)-3-methylbutan-2-one
CID 77410272
methyl (3R)-4-(4-hydroxy-3-methoxyphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methyl]-3-methylbutanoate
CID 143847693
4-[(2S,3R)-4-(3,4-dihydroxyphenyl)-2,3-dimethylbutyl]benzene-1,2-diol;[4-[(2R,3S)-2,3-dimethyl-4-[4-(methylcarbamoyloxy)-3-propanoyloxyphenyl]butyl]-2-(methylcarbamoyloxy)phenyl] propanoate;methylimino(oxo)methane
CID 158476401
(2S,3S,4S,5R,6S)-6-[2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[4-(3,4-dihydroxyphenyl)-2,3-dimethylbutyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 90381463
[2-(3,4-dihydroxybenzoyl)oxyphenyl] 3,4-dihydroxybenzoate
CID 59350326
[4-[(2S,3R)-4-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-2,3-dimethylbutyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate
CID 131634142
4-[4-(4-ethenyl-3-methoxyphenyl)-2,3-dimethylbutyl]-2-methoxyphenol
CID 18716327

Frequently Asked Questions

What is the IUPAC name of [5-[(2S,3R)-4-(3,4-dihydroxyphenyl)-2,3-dimethylbutyl]-2-hydroxyphenyl] 4-hydroxybenzoate?
The IUPAC name of [5-[(2S,3R)-4-(3,4-dihydroxyphenyl)-2,3-dimethylbutyl]-2-hydroxyphenyl] 4-hydroxybenzoate (CID 38363112) is [5-[(2S,3R)-4-(3,4-dihydroxyphenyl)-2,3-dimethylbutyl]-2-hydroxyphenyl] 4-hydroxybenzoate.
What is the SMILES notation for [5-[(2S,3R)-4-(3,4-dihydroxyphenyl)-2,3-dimethylbutyl]-2-hydroxyphenyl] 4-hydroxybenzoate?
The canonical SMILES for [5-[(2S,3R)-4-(3,4-dihydroxyphenyl)-2,3-dimethylbutyl]-2-hydroxyphenyl] 4-hydroxybenzoate is C[C@H](Cc1ccc(O)c(O)c1)[C@@H](C)Cc1ccc(O)c(OC(=O)c2ccc(O)cc2)c1.
What is the InChIKey of [5-[(2S,3R)-4-(3,4-dihydroxyphenyl)-2,3-dimethylbutyl]-2-hydroxyphenyl] 4-hydroxybenzoate?
The InChIKey is ORMBYUPZHHWUEM-CVEARBPZSA-N. The full InChI is InChI=1S/C25H26O6/c1-15(11-17-3-9-21(27)23(29)13-17)16(2)12-18-4-10-22(28)24(14-18)31-25(30)19-5-7-20(26)8-6-19/h3-10,13-16,26-29H,11-12H2,1-2H3/t15-,16+/m1/s1.
What are the key properties of [5-[(2S,3R)-4-(3,4-dihydroxyphenyl)-2,3-dimethylbutyl]-2-hydroxyphenyl] 4-hydroxybenzoate?
[5-[(2S,3R)-4-(3,4-dihydroxyphenyl)-2,3-dimethylbutyl]-2-hydroxyphenyl] 4-hydroxybenzoate has a molecular weight of 422.48 g/mol, XLogP of 4.79, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2S,3R)-4-(3,4-dihydroxyphenyl)-2,3-dimethylbutyl]-2-hydroxyphenyl] 4-hydroxybenzoate is sourced from PubChem (CID 38363112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).