22,23,24-trihydroxy-1-(4-hydroxy-3-methoxyphenyl)tetracosa-1,12-dien-3-one

C31H50O6 — CID 123258700

IUPAC22,23,24-trihydroxy-1-(4-hydroxy-3-methoxyphenyl)tetracosa-1,12-dien-3-one
SMILESCOc1cc(C=CC(=O)CCCCCCCCC=CCCCCCCCCC(O)C(O)CO)ccc1O
InChIInChI=1S/C31H50O6/c1-37-31-24-26(21-23-29(31)35)20-22-27(33)18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-28(34)30(36)25-32/h2-3,20-24,28,30,32,34-36H,4-19,25H2,1H3
InChIKeySMROGWAWWIVVKW-UHFFFAOYSA-N
MW518.74 g/mol
LogP6.49
Rot. Bonds23

About 22,23,24-trihydroxy-1-(4-hydroxy-3-methoxyphenyl)tetracosa-1,12-dien-3-one

22,23,24-trihydroxy-1-(4-hydroxy-3-methoxyphenyl)tetracosa-1,12-dien-3-one (PubChem CID 123258700) has the molecular formula C31H50O6 and a molecular weight of 518.74 g/mol. Its IUPAC name is 22,23,24-trihydroxy-1-(4-hydroxy-3-methoxyphenyl)tetracosa-1,12-dien-3-one.

Molecular Properties

Compound Name22,23,24-trihydroxy-1-(4-hydroxy-3-methoxyphenyl)tetracosa-1,12-dien-3-one
PubChem CID123258700
Molecular FormulaC31H50O6
Molecular Weight518.74 g/mol
Exact Mass518.36
IUPAC Name22,23,24-trihydroxy-1-(4-hydroxy-3-methoxyphenyl)tetracosa-1,12-dien-3-one
SMILESCOc1cc(C=CC(=O)CCCCCCCCC=CCCCCCCCCC(O)C(O)CO)ccc1O
InChIInChI=1S/C31H50O6/c1-37-31-24-26(21-23-29(31)35)20-22-27(33)18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-28(34)30(36)25-32/h2-3,20-24,28,30,32,34-36H,4-19,25H2,1H3
InChIKeySMROGWAWWIVVKW-UHFFFAOYSA-N
XLogP6.49
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.74
LogP ≤ 56.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 67302613
2,3-dihydroxypropyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate;(Z)-octadec-9-enoic acid
CID 174585441
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 969516
[1-hydroxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-4-oxohenicos-12-en-2-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 91022941
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;silver
CID 174575212
(E)-1-(4-hydroxy-3-methoxyphenyl)dec-1-en-7-yn-3-one
CID 139668050
benzene;(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 174945129
1-(4-hydroxy-3-methoxyphenyl)dodec-1-ene-3,5-dione
CID 75081697
3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)hexadeca-1,3-dien-5-one
CID 86251922
(E)-5,6,7,8-tetrahydroxy-1-(4-hydroxy-3-methoxyphenyl)oct-1-ene-3,4-dione
CID 22482502
(1E,6E)-1-[4-hydroxy-3-(1-hydroxypropan-2-yloxy)phenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 141174702
CID 174827534
CID 174827534

Frequently Asked Questions

What is the IUPAC name of 22,23,24-trihydroxy-1-(4-hydroxy-3-methoxyphenyl)tetracosa-1,12-dien-3-one?
The IUPAC name of 22,23,24-trihydroxy-1-(4-hydroxy-3-methoxyphenyl)tetracosa-1,12-dien-3-one (CID 123258700) is 22,23,24-trihydroxy-1-(4-hydroxy-3-methoxyphenyl)tetracosa-1,12-dien-3-one.
What is the SMILES notation for 22,23,24-trihydroxy-1-(4-hydroxy-3-methoxyphenyl)tetracosa-1,12-dien-3-one?
The canonical SMILES for 22,23,24-trihydroxy-1-(4-hydroxy-3-methoxyphenyl)tetracosa-1,12-dien-3-one is COc1cc(C=CC(=O)CCCCCCCCC=CCCCCCCCCC(O)C(O)CO)ccc1O.
What is the InChIKey of 22,23,24-trihydroxy-1-(4-hydroxy-3-methoxyphenyl)tetracosa-1,12-dien-3-one?
The InChIKey is SMROGWAWWIVVKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H50O6/c1-37-31-24-26(21-23-29(31)35)20-22-27(33)18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-28(34)30(36)25-32/h2-3,20-24,28,30,32,34-36H,4-19,25H2,1H3.
What are the key properties of 22,23,24-trihydroxy-1-(4-hydroxy-3-methoxyphenyl)tetracosa-1,12-dien-3-one?
22,23,24-trihydroxy-1-(4-hydroxy-3-methoxyphenyl)tetracosa-1,12-dien-3-one has a molecular weight of 518.74 g/mol, XLogP of 6.49, 23 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 22,23,24-trihydroxy-1-(4-hydroxy-3-methoxyphenyl)tetracosa-1,12-dien-3-one is sourced from PubChem (CID 123258700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).