13-hydroxy-1-(2,4,6-trihydroxyphenyl)octadeca-6,9,11,15-tetraen-1-one

C24H32O5 — CID 163111859

IUPAC13-hydroxy-1-(2,4,6-trihydroxyphenyl)octadeca-6,9,11,15-tetraen-1-one
SMILESCCC=CCC(O)C=CC=CCC=CCCCCC(=O)c1c(O)cc(O)cc1O
InChIInChI=1S/C24H32O5/c1-2-3-11-14-19(25)15-12-9-7-5-4-6-8-10-13-16-21(27)24-22(28)17-20(26)18-23(24)29/h3-4,6-7,9,11-12,15,17-19,25-26,28-29H,2,5,8,10,13-14,16H2,1H3
InChIKeyOGSHIPWCZJVZBH-UHFFFAOYSA-N
MW400.52 g/mol
LogP5.32
Rot. Bonds13

About 13-hydroxy-1-(2,4,6-trihydroxyphenyl)octadeca-6,9,11,15-tetraen-1-one

13-hydroxy-1-(2,4,6-trihydroxyphenyl)octadeca-6,9,11,15-tetraen-1-one (PubChem CID 163111859) has the molecular formula C24H32O5 and a molecular weight of 400.52 g/mol. Its IUPAC name is 13-hydroxy-1-(2,4,6-trihydroxyphenyl)octadeca-6,9,11,15-tetraen-1-one.

Molecular Properties

Compound Name13-hydroxy-1-(2,4,6-trihydroxyphenyl)octadeca-6,9,11,15-tetraen-1-one
PubChem CID163111859
Molecular FormulaC24H32O5
Molecular Weight400.52 g/mol
Exact Mass400.22
IUPAC Name13-hydroxy-1-(2,4,6-trihydroxyphenyl)octadeca-6,9,11,15-tetraen-1-one
SMILESCCC=CCC(O)C=CC=CCC=CCCCCC(=O)c1c(O)cc(O)cc1O
InChIInChI=1S/C24H32O5/c1-2-3-11-14-19(25)15-12-9-7-5-4-6-8-10-13-16-21(27)24-22(28)17-20(26)18-23(24)29/h3-4,6-7,9,11-12,15,17-19,25-26,28-29H,2,5,8,10,13-14,16H2,1H3
InChIKeyOGSHIPWCZJVZBH-UHFFFAOYSA-N
XLogP5.32
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.52
LogP ≤ 55.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(10R)-10-hydroxydocosa-7,11,13,16,19-pentaenoic acid
CID 71446611
(8Z,11Z,13E,15S,17Z)-15-hydroxyicosa-8,11,13,17-tetraenoic acid
CID 118042403
(3Z,7E,9Z,12Z)-octadeca-3,7,9,12-tetraen-6-ol
CID 89023941
sodium (14Z,17Z,20Z,23Z,25E,27S,29Z)-27-hydroxydotriaconta-14,17,20,23,25,29-hexaenoate
CID 153310855
(5E,8E,11E,13E,15S,17E)-15-hydroxyicosa-5,8,11,13,17-pentaenoic acid
CID 71771411
11-hydroxyicosa-5,8,12,14,17-pentaenoic acid
CID 53394253
(16Z,19Z,22Z,25Z,27E,29S,31Z)-29-hydroxy-N-oxotetratriaconta-16,19,22,25,27,31-hexaenamide
CID 162756964
methyl (14Z,17Z,20Z,23Z,25E,27S,29Z)-27-hydroxydotriaconta-14,17,20,23,25,29-hexaenoate
CID 153310865
methyl (16Z,19Z,22Z,25Z,27E,29S,31Z)-29-hydroxytetratriaconta-16,19,22,25,27,31-hexaenoate
CID 153310868
(4E,7E,10E,13E,15E,19E)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoic acid
CID 20839260
(4Z,7Z,10Z,12E,14R,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoic acid
CID 52921999
(4Z,7S,8E,10Z,12Z,15Z,18Z)-7-hydroxyhenicosa-4,8,10,12,15,18-hexaenoic acid
CID 89037704

Frequently Asked Questions

What is the IUPAC name of 13-hydroxy-1-(2,4,6-trihydroxyphenyl)octadeca-6,9,11,15-tetraen-1-one?
The IUPAC name of 13-hydroxy-1-(2,4,6-trihydroxyphenyl)octadeca-6,9,11,15-tetraen-1-one (CID 163111859) is 13-hydroxy-1-(2,4,6-trihydroxyphenyl)octadeca-6,9,11,15-tetraen-1-one.
What is the SMILES notation for 13-hydroxy-1-(2,4,6-trihydroxyphenyl)octadeca-6,9,11,15-tetraen-1-one?
The canonical SMILES for 13-hydroxy-1-(2,4,6-trihydroxyphenyl)octadeca-6,9,11,15-tetraen-1-one is CCC=CCC(O)C=CC=CCC=CCCCCC(=O)c1c(O)cc(O)cc1O.
What is the InChIKey of 13-hydroxy-1-(2,4,6-trihydroxyphenyl)octadeca-6,9,11,15-tetraen-1-one?
The InChIKey is OGSHIPWCZJVZBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32O5/c1-2-3-11-14-19(25)15-12-9-7-5-4-6-8-10-13-16-21(27)24-22(28)17-20(26)18-23(24)29/h3-4,6-7,9,11-12,15,17-19,25-26,28-29H,2,5,8,10,13-14,16H2,1H3.
What are the key properties of 13-hydroxy-1-(2,4,6-trihydroxyphenyl)octadeca-6,9,11,15-tetraen-1-one?
13-hydroxy-1-(2,4,6-trihydroxyphenyl)octadeca-6,9,11,15-tetraen-1-one has a molecular weight of 400.52 g/mol, XLogP of 5.32, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-hydroxy-1-(2,4,6-trihydroxyphenyl)octadeca-6,9,11,15-tetraen-1-one is sourced from PubChem (CID 163111859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).