(5S,7R)-5,7-dihydroxy-1-(4-hydroxyphenyl)icosan-3-one

C26H44O4 — CID 11964340

IUPAC(5S,7R)-5,7-dihydroxy-1-(4-hydroxyphenyl)icosan-3-one
SMILESCCCCCCCCCCCCC[C@@H](O)C[C@H](O)CC(=O)CCc1ccc(O)cc1
InChIInChI=1S/C26H44O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-24(28)20-26(30)21-25(29)19-16-22-14-17-23(27)18-15-22/h14-15,17-18,24,26-28,30H,2-13,16,19-21H2,1H3/t24-,26+/m1/s1
InChIKeyYDJZXYKBDQEICO-RSXGOPAZSA-N
MW420.63 g/mol
LogP6.10
Rot. Bonds19

About (5S,7R)-5,7-dihydroxy-1-(4-hydroxyphenyl)icosan-3-one

(5S,7R)-5,7-dihydroxy-1-(4-hydroxyphenyl)icosan-3-one (PubChem CID 11964340) has the molecular formula C26H44O4 and a molecular weight of 420.63 g/mol. Its IUPAC name is (5S,7R)-5,7-dihydroxy-1-(4-hydroxyphenyl)icosan-3-one.

Molecular Properties

Compound Name(5S,7R)-5,7-dihydroxy-1-(4-hydroxyphenyl)icosan-3-one
PubChem CID11964340
Molecular FormulaC26H44O4
Molecular Weight420.63 g/mol
Exact Mass420.32
IUPAC Name(5S,7R)-5,7-dihydroxy-1-(4-hydroxyphenyl)icosan-3-one
SMILESCCCCCCCCCCCCC[C@@H](O)C[C@H](O)CC(=O)CCc1ccc(O)cc1
InChIInChI=1S/C26H44O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-24(28)20-26(30)21-25(29)19-16-22-14-17-23(27)18-15-22/h14-15,17-18,24,26-28,30H,2-13,16,19-21H2,1H3/t24-,26+/m1/s1
InChIKeyYDJZXYKBDQEICO-RSXGOPAZSA-N
XLogP6.10
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.63
LogP ≤ 56.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(5S,7R)-5-hydroxy-1-(4-hydroxyphenyl)-7-[(4-methoxyphenyl)methoxy]icosan-3-one
CID 16741936
1-(3,4-dihydroxyphenyl)-5-hydroxytetradecan-3-one
CID 14551432
(5S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)decan-3-one;(5S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)dodecan-3-one;(5S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)tetradecan-3-one
CID 167592723
1-(4-hydroxyphenyl)heptan-3-one
CID 154262256
ethanol;5-hydroxy-1-(3-hydroxy-4-methoxyphenyl)decan-3-one
CID 175608112
11-hydroxynonadecan-9-one
CID 100944351
6,13,24,31-tetrahydroxyhexatriacontane-8,15,22,29-tetrone
CID 163056640
6-hydroxypentacosan-8-one
CID 131751819
4-(3-heptyldodecyl)phenol
CID 118876079
(3R,5R)-3,5-dihydroxydocosanoic acid
CID 102203188
(3R,5R)-1-(4-methoxyphenyl)undecane-3,5-diol
CID 154712075
(5S)-1-(3,4-dimethoxyphenyl)-5-hydroxy-12-(2-pentylphenyl)dodecan-3-one
CID 162887606

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-5,7-dihydroxy-1-(4-hydroxyphenyl)icosan-3-one?
The IUPAC name of (5S,7R)-5,7-dihydroxy-1-(4-hydroxyphenyl)icosan-3-one (CID 11964340) is (5S,7R)-5,7-dihydroxy-1-(4-hydroxyphenyl)icosan-3-one.
What is the SMILES notation for (5S,7R)-5,7-dihydroxy-1-(4-hydroxyphenyl)icosan-3-one?
The canonical SMILES for (5S,7R)-5,7-dihydroxy-1-(4-hydroxyphenyl)icosan-3-one is CCCCCCCCCCCCC[C@@H](O)C[C@H](O)CC(=O)CCc1ccc(O)cc1.
What is the InChIKey of (5S,7R)-5,7-dihydroxy-1-(4-hydroxyphenyl)icosan-3-one?
The InChIKey is YDJZXYKBDQEICO-RSXGOPAZSA-N. The full InChI is InChI=1S/C26H44O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-24(28)20-26(30)21-25(29)19-16-22-14-17-23(27)18-15-22/h14-15,17-18,24,26-28,30H,2-13,16,19-21H2,1H3/t24-,26+/m1/s1.
What are the key properties of (5S,7R)-5,7-dihydroxy-1-(4-hydroxyphenyl)icosan-3-one?
(5S,7R)-5,7-dihydroxy-1-(4-hydroxyphenyl)icosan-3-one has a molecular weight of 420.63 g/mol, XLogP of 6.10, 19 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-5,7-dihydroxy-1-(4-hydroxyphenyl)icosan-3-one is sourced from PubChem (CID 11964340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).