4-[(2S,3S)-3-hydroxy-4-(4-hydroxy-2,6-dimethylphenyl)butan-2-yl]benzene-1,2-diol

C18H22O4 — CID 70866624

IUPAC4-[(2S,3S)-3-hydroxy-4-(4-hydroxy-2,6-dimethylphenyl)butan-2-yl]benzene-1,2-diol
SMILESCc1cc(O)cc(C)c1C[C@H](O)[C@@H](C)c1ccc(O)c(O)c1
InChIInChI=1S/C18H22O4/c1-10-6-14(19)7-11(2)15(10)9-17(21)12(3)13-4-5-16(20)18(22)8-13/h4-8,12,17,19-22H,9H2,1-3H3/t12-,17-/m0/s1
InChIKeyQJHYAVMVPHXJSX-SJCJKPOMSA-N
MW302.37 g/mol
LogP3.13
Rot. Bonds4

About 4-[(2S,3S)-3-hydroxy-4-(4-hydroxy-2,6-dimethylphenyl)butan-2-yl]benzene-1,2-diol

4-[(2S,3S)-3-hydroxy-4-(4-hydroxy-2,6-dimethylphenyl)butan-2-yl]benzene-1,2-diol (PubChem CID 70866624) has the molecular formula C18H22O4 and a molecular weight of 302.37 g/mol. Its IUPAC name is 4-[(2S,3S)-3-hydroxy-4-(4-hydroxy-2,6-dimethylphenyl)butan-2-yl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[(2S,3S)-3-hydroxy-4-(4-hydroxy-2,6-dimethylphenyl)butan-2-yl]benzene-1,2-diol
PubChem CID70866624
Molecular FormulaC18H22O4
Molecular Weight302.37 g/mol
Exact Mass302.15
IUPAC Name4-[(2S,3S)-3-hydroxy-4-(4-hydroxy-2,6-dimethylphenyl)butan-2-yl]benzene-1,2-diol
SMILESCc1cc(O)cc(C)c1C[C@H](O)[C@@H](C)c1ccc(O)c(O)c1
InChIInChI=1S/C18H22O4/c1-10-6-14(19)7-11(2)15(10)9-17(21)12(3)13-4-5-16(20)18(22)8-13/h4-8,12,17,19-22H,9H2,1-3H3/t12-,17-/m0/s1
InChIKeyQJHYAVMVPHXJSX-SJCJKPOMSA-N
XLogP3.13
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 53.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

1-(4-hydroxy-2,6-dimethylphenyl)propan-2-ylazanium
CID 59124055
4-(3-amino-4-hydroxybutan-2-yl)benzene-1,2-diol
CID 83908050
[(1S,2S)-1-(3,4-dihydroxyphenyl)-1-hydroxypropan-2-yl]azanium
CID 6919631
4-[(1R,2R)-1-amino-2-hydroxypropyl]benzene-1,2-diol
CID 131007796
4-[(1R,2S)-1-amino-2-hydroxypropyl]benzene-1,2-diol
CID 55295292
4-[(1S,2R)-1-amino-2-hydroxy-4-methylpentyl]benzene-1,2-diol;hydrochloride
CID 171162088
4-(4-amino-2-methylpentyl)-3,5-dimethylphenol
CID 83923476
4-hexan-2-ylbenzene-1,2-diol
CID 14595150
4-(2-fluoro-1-hydroxyethyl)benzene-1,2-diol
CID 130033907
4-[[3-[2-(4-fluorophenyl)-1-hydroxyethyl]-4-hydroxyphenyl]methyl]-3,5-dimethylphenol
CID 174553748
4-[4-amino-3-(aminomethyl)butan-2-yl]-2-methylphenol
CID 83922958
ethyl 2-(3,4-dihydroxyphenyl)propanoate
CID 66702388

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3S)-3-hydroxy-4-(4-hydroxy-2,6-dimethylphenyl)butan-2-yl]benzene-1,2-diol?
The IUPAC name of 4-[(2S,3S)-3-hydroxy-4-(4-hydroxy-2,6-dimethylphenyl)butan-2-yl]benzene-1,2-diol (CID 70866624) is 4-[(2S,3S)-3-hydroxy-4-(4-hydroxy-2,6-dimethylphenyl)butan-2-yl]benzene-1,2-diol.
What is the SMILES notation for 4-[(2S,3S)-3-hydroxy-4-(4-hydroxy-2,6-dimethylphenyl)butan-2-yl]benzene-1,2-diol?
The canonical SMILES for 4-[(2S,3S)-3-hydroxy-4-(4-hydroxy-2,6-dimethylphenyl)butan-2-yl]benzene-1,2-diol is Cc1cc(O)cc(C)c1C[C@H](O)[C@@H](C)c1ccc(O)c(O)c1.
What is the InChIKey of 4-[(2S,3S)-3-hydroxy-4-(4-hydroxy-2,6-dimethylphenyl)butan-2-yl]benzene-1,2-diol?
The InChIKey is QJHYAVMVPHXJSX-SJCJKPOMSA-N. The full InChI is InChI=1S/C18H22O4/c1-10-6-14(19)7-11(2)15(10)9-17(21)12(3)13-4-5-16(20)18(22)8-13/h4-8,12,17,19-22H,9H2,1-3H3/t12-,17-/m0/s1.
What are the key properties of 4-[(2S,3S)-3-hydroxy-4-(4-hydroxy-2,6-dimethylphenyl)butan-2-yl]benzene-1,2-diol?
4-[(2S,3S)-3-hydroxy-4-(4-hydroxy-2,6-dimethylphenyl)butan-2-yl]benzene-1,2-diol has a molecular weight of 302.37 g/mol, XLogP of 3.13, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3S)-3-hydroxy-4-(4-hydroxy-2,6-dimethylphenyl)butan-2-yl]benzene-1,2-diol is sourced from PubChem (CID 70866624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).