4-[(4R,5R)-5-(3,4-dihydroxyphenyl)-4,5-dihydroxypent-1-ynyl]benzene-1,2-diol

C17H16O6 — CID 75492724

IUPAC4-[(4R,5R)-5-(3,4-dihydroxyphenyl)-4,5-dihydroxypent-1-ynyl]benzene-1,2-diol
SMILESOc1ccc(C#CC[C@@H](O)[C@H](O)c2ccc(O)c(O)c2)cc1O
InChIInChI=1S/C17H16O6/c18-12-6-4-10(8-15(12)21)2-1-3-14(20)17(23)11-5-7-13(19)16(22)9-11/h4-9,14,17-23H,3H2/t14-,17-/m1/s1
InChIKeyAJTKBQHYQXHTTQ-RHSMWYFYSA-N
MW316.31 g/mol
LogP1.35
Rot. Bonds3

About 4-[(4R,5R)-5-(3,4-dihydroxyphenyl)-4,5-dihydroxypent-1-ynyl]benzene-1,2-diol

4-[(4R,5R)-5-(3,4-dihydroxyphenyl)-4,5-dihydroxypent-1-ynyl]benzene-1,2-diol (PubChem CID 75492724) has the molecular formula C17H16O6 and a molecular weight of 316.31 g/mol. Its IUPAC name is 4-[(4R,5R)-5-(3,4-dihydroxyphenyl)-4,5-dihydroxypent-1-ynyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[(4R,5R)-5-(3,4-dihydroxyphenyl)-4,5-dihydroxypent-1-ynyl]benzene-1,2-diol
PubChem CID75492724
Molecular FormulaC17H16O6
Molecular Weight316.31 g/mol
Exact Mass316.09
IUPAC Name4-[(4R,5R)-5-(3,4-dihydroxyphenyl)-4,5-dihydroxypent-1-ynyl]benzene-1,2-diol
SMILESOc1ccc(C#CC[C@@H](O)[C@H](O)c2ccc(O)c(O)c2)cc1O
InChIInChI=1S/C17H16O6/c18-12-6-4-10(8-15(12)21)2-1-3-14(20)17(23)11-5-7-13(19)16(22)9-11/h4-9,14,17-23H,3H2/t14-,17-/m1/s1
InChIKeyAJTKBQHYQXHTTQ-RHSMWYFYSA-N
XLogP1.35
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.31
LogP ≤ 51.35
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2R,3R,4S,5S,6S)-2-[(1S,2R)-1,5-bis(3,4-dihydroxyphenyl)-1-hydroxypent-4-yn-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162873508
4-(3-hydroxyprop-1-ynyl)benzene-1,2-diol
CID 169484709
4-[3-(tert-butylamino)-1,2-dihydroxypropyl]benzene-1,2-diol
CID 559424
[(1S,2S)-1-(3,4-dihydroxyphenyl)-1-hydroxypropan-2-yl]azanium
CID 6919631
4-(2-fluoro-1-hydroxyethyl)benzene-1,2-diol
CID 130033907
4-(3-acetyl-4-hydroxyphenyl)-3,4-dihydroxybutanenitrile
CID 171901250
[(2S)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]azanium
CID 6921839
4-[(1R,2S)-1-hydroxy-2-(methylamino)propyl]benzene-1,2-diol
CID 11106302
4-[(2S,3S)-3-hydroxy-4-(4-hydroxy-2,6-dimethylphenyl)butan-2-yl]benzene-1,2-diol
CID 70866624
4-[2-(ethylamino)-1-hydroxypropyl]benzene-1,2-diol;hydrobromide
CID 169439116
2-[1-butoxy-1,5-bis(3,4-dihydroxyphenyl)pent-4-yn-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 85083037
1-(4-amino-3-hydroxyphenyl)propane-1,2,3-triol
CID 170817629

Frequently Asked Questions

What is the IUPAC name of 4-[(4R,5R)-5-(3,4-dihydroxyphenyl)-4,5-dihydroxypent-1-ynyl]benzene-1,2-diol?
The IUPAC name of 4-[(4R,5R)-5-(3,4-dihydroxyphenyl)-4,5-dihydroxypent-1-ynyl]benzene-1,2-diol (CID 75492724) is 4-[(4R,5R)-5-(3,4-dihydroxyphenyl)-4,5-dihydroxypent-1-ynyl]benzene-1,2-diol.
What is the SMILES notation for 4-[(4R,5R)-5-(3,4-dihydroxyphenyl)-4,5-dihydroxypent-1-ynyl]benzene-1,2-diol?
The canonical SMILES for 4-[(4R,5R)-5-(3,4-dihydroxyphenyl)-4,5-dihydroxypent-1-ynyl]benzene-1,2-diol is Oc1ccc(C#CC[C@@H](O)[C@H](O)c2ccc(O)c(O)c2)cc1O.
What is the InChIKey of 4-[(4R,5R)-5-(3,4-dihydroxyphenyl)-4,5-dihydroxypent-1-ynyl]benzene-1,2-diol?
The InChIKey is AJTKBQHYQXHTTQ-RHSMWYFYSA-N. The full InChI is InChI=1S/C17H16O6/c18-12-6-4-10(8-15(12)21)2-1-3-14(20)17(23)11-5-7-13(19)16(22)9-11/h4-9,14,17-23H,3H2/t14-,17-/m1/s1.
What are the key properties of 4-[(4R,5R)-5-(3,4-dihydroxyphenyl)-4,5-dihydroxypent-1-ynyl]benzene-1,2-diol?
4-[(4R,5R)-5-(3,4-dihydroxyphenyl)-4,5-dihydroxypent-1-ynyl]benzene-1,2-diol has a molecular weight of 316.31 g/mol, XLogP of 1.35, 3 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4R,5R)-5-(3,4-dihydroxyphenyl)-4,5-dihydroxypent-1-ynyl]benzene-1,2-diol is sourced from PubChem (CID 75492724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).