4-[(2S,5S)-2-[(2S,3S)-1-(3,4-dihydroxyphenyl)-3-hydroxybutan-2-yl]-5-hydroxyhexyl]benzene-1,2-diol

C22H30O6 — CID 172869117

IUPAC4-[(2S,5S)-2-[(2S,3S)-1-(3,4-dihydroxyphenyl)-3-hydroxybutan-2-yl]-5-hydroxyhexyl]benzene-1,2-diol
SMILESC[C@H](O)CC[C@@H](Cc1ccc(O)c(O)c1)[C@H](Cc1ccc(O)c(O)c1)[C@H](C)O
InChIInChI=1S/C22H30O6/c1-13(23)3-6-17(9-15-4-7-19(25)21(27)11-15)18(14(2)24)10-16-5-8-20(26)22(28)12-16/h4-5,7-8,11-14,17-18,23-28H,3,6,9-10H2,1-2H3/t13-,14-,17-,18+/m0/s1
InChIKeySPGHLACPRUEAIC-DFEHZGFQSA-N
MW390.48 g/mol
LogP3.07
Rot. Bonds9

About 4-[(2S,5S)-2-[(2S,3S)-1-(3,4-dihydroxyphenyl)-3-hydroxybutan-2-yl]-5-hydroxyhexyl]benzene-1,2-diol

4-[(2S,5S)-2-[(2S,3S)-1-(3,4-dihydroxyphenyl)-3-hydroxybutan-2-yl]-5-hydroxyhexyl]benzene-1,2-diol (PubChem CID 172869117) has the molecular formula C22H30O6 and a molecular weight of 390.48 g/mol. Its IUPAC name is 4-[(2S,5S)-2-[(2S,3S)-1-(3,4-dihydroxyphenyl)-3-hydroxybutan-2-yl]-5-hydroxyhexyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[(2S,5S)-2-[(2S,3S)-1-(3,4-dihydroxyphenyl)-3-hydroxybutan-2-yl]-5-hydroxyhexyl]benzene-1,2-diol
PubChem CID172869117
Molecular FormulaC22H30O6
Molecular Weight390.48 g/mol
Exact Mass390.20
IUPAC Name4-[(2S,5S)-2-[(2S,3S)-1-(3,4-dihydroxyphenyl)-3-hydroxybutan-2-yl]-5-hydroxyhexyl]benzene-1,2-diol
SMILESC[C@H](O)CC[C@@H](Cc1ccc(O)c(O)c1)[C@H](Cc1ccc(O)c(O)c1)[C@H](C)O
InChIInChI=1S/C22H30O6/c1-13(23)3-6-17(9-15-4-7-19(25)21(27)11-15)18(14(2)24)10-16-5-8-20(26)22(28)12-16/h4-5,7-8,11-14,17-18,23-28H,3,6,9-10H2,1-2H3/t13-,14-,17-,18+/m0/s1
InChIKeySPGHLACPRUEAIC-DFEHZGFQSA-N
XLogP3.07
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.48
LogP ≤ 53.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[(2S,5S)-2-[(2S,3S)-1-(3,4-dihydroxyphenyl)-3-hydroxybutan-2-yl]-5-hydroxyhexyl]benzene-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(2S,5R)-2-[(2S,3R)-1-(3,4-dihydroxyphenyl)-3-hydroxybutan-2-yl]-5-hydroxyhexyl]benzene-1,2-diol;4-[(2R,5R)-2-[(2R,3R)-1-(3,4-dihydroxyphenyl)-3-hydroxybutan-2-yl]-5-hydroxyhexyl]benzene-1,2-diol
CID 172869119
(2S,3S,4S,7S)-3,4-bis[(3-hydroxyphenyl)methyl]octane-2,7-diol;(2S,3R,4R,7S)-3,4-bis[(3-hydroxyphenyl)methyl]octane-2,7-diol
CID 172869203
(2S,3S,4S,7S)-3,4-bis[(3,4-dimethoxyphenyl)methyl]octane-2,7-diol
CID 172869081
4-[3-[(3,4-dihydroxyphenyl)methyl]-2-ethylpentyl]benzene-1,2-diol
CID 159514166
4-[(3R)-2-amino-3-hydroxybutyl]benzene-1,2-diol
CID 163849778
4-(2-aminopropyl)benzene-1,2-diol;ethane
CID 169229376
4-[(2R,3R)-3-[(3,4-dihydroxyphenyl)methyl]-4-hydroxy-2-(hydroxymethyl)butyl]benzene-1,2-diol
CID 10806627
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(3-hydroxybutyl)propanamide
CID 64912248
4-[(2S)-2-hydroxybutyl]benzene-1,2-diol
CID 130427556
4-[(2R,3R)-2-butyl-3-[(3,4-dihydroxyphenyl)methyl]nonyl]benzene-1,2-diol
CID 172869127
4-[2-(dimethylamino)propyl]benzene-1,2-diol;hydrobromide
CID 90672352
4-(2-amino-2-hydroxyethyl)benzene-1,2-diol;hydrobromide
CID 69301121

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,5S)-2-[(2S,3S)-1-(3,4-dihydroxyphenyl)-3-hydroxybutan-2-yl]-5-hydroxyhexyl]benzene-1,2-diol?
The IUPAC name of 4-[(2S,5S)-2-[(2S,3S)-1-(3,4-dihydroxyphenyl)-3-hydroxybutan-2-yl]-5-hydroxyhexyl]benzene-1,2-diol (CID 172869117) is 4-[(2S,5S)-2-[(2S,3S)-1-(3,4-dihydroxyphenyl)-3-hydroxybutan-2-yl]-5-hydroxyhexyl]benzene-1,2-diol.
What is the SMILES notation for 4-[(2S,5S)-2-[(2S,3S)-1-(3,4-dihydroxyphenyl)-3-hydroxybutan-2-yl]-5-hydroxyhexyl]benzene-1,2-diol?
The canonical SMILES for 4-[(2S,5S)-2-[(2S,3S)-1-(3,4-dihydroxyphenyl)-3-hydroxybutan-2-yl]-5-hydroxyhexyl]benzene-1,2-diol is C[C@H](O)CC[C@@H](Cc1ccc(O)c(O)c1)[C@H](Cc1ccc(O)c(O)c1)[C@H](C)O.
What is the InChIKey of 4-[(2S,5S)-2-[(2S,3S)-1-(3,4-dihydroxyphenyl)-3-hydroxybutan-2-yl]-5-hydroxyhexyl]benzene-1,2-diol?
The InChIKey is SPGHLACPRUEAIC-DFEHZGFQSA-N. The full InChI is InChI=1S/C22H30O6/c1-13(23)3-6-17(9-15-4-7-19(25)21(27)11-15)18(14(2)24)10-16-5-8-20(26)22(28)12-16/h4-5,7-8,11-14,17-18,23-28H,3,6,9-10H2,1-2H3/t13-,14-,17-,18+/m0/s1.
What are the key properties of 4-[(2S,5S)-2-[(2S,3S)-1-(3,4-dihydroxyphenyl)-3-hydroxybutan-2-yl]-5-hydroxyhexyl]benzene-1,2-diol?
4-[(2S,5S)-2-[(2S,3S)-1-(3,4-dihydroxyphenyl)-3-hydroxybutan-2-yl]-5-hydroxyhexyl]benzene-1,2-diol has a molecular weight of 390.48 g/mol, XLogP of 3.07, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,5S)-2-[(2S,3S)-1-(3,4-dihydroxyphenyl)-3-hydroxybutan-2-yl]-5-hydroxyhexyl]benzene-1,2-diol is sourced from PubChem (CID 172869117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).