[8-[3-chloro-2,6-dihydroxy-5-(hydroxymethyl)-4-methylphenyl]-2,6-dimethylocta-2,6-dienyl] 2,2-dimethylpropanoate

C23H33ClO5 — CID 76512831

IUPAC[8-[3-chloro-2,6-dihydroxy-5-(hydroxymethyl)-4-methylphenyl]-2,6-dimethylocta-2,6-dienyl] 2,2-dimethylpropanoate
SMILESCC(=CCc1c(O)c(Cl)c(C)c(CO)c1O)CCC=C(C)COC(=O)C(C)(C)C
InChIInChI=1S/C23H33ClO5/c1-14(8-7-9-15(2)13-29-22(28)23(4,5)6)10-11-17-20(26)18(12-25)16(3)19(24)21(17)27/h9-10,25-27H,7-8,11-13H2,1-6H3
InChIKeyUHKDGNXWDVOUIG-UHFFFAOYSA-N
MW424.97 g/mol
LogP5.36
Rot. Bonds8

About [8-[3-chloro-2,6-dihydroxy-5-(hydroxymethyl)-4-methylphenyl]-2,6-dimethylocta-2,6-dienyl] 2,2-dimethylpropanoate

[8-[3-chloro-2,6-dihydroxy-5-(hydroxymethyl)-4-methylphenyl]-2,6-dimethylocta-2,6-dienyl] 2,2-dimethylpropanoate (PubChem CID 76512831) has the molecular formula C23H33ClO5 and a molecular weight of 424.97 g/mol. Its IUPAC name is [8-[3-chloro-2,6-dihydroxy-5-(hydroxymethyl)-4-methylphenyl]-2,6-dimethylocta-2,6-dienyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[8-[3-chloro-2,6-dihydroxy-5-(hydroxymethyl)-4-methylphenyl]-2,6-dimethylocta-2,6-dienyl] 2,2-dimethylpropanoate
PubChem CID76512831
Molecular FormulaC23H33ClO5
Molecular Weight424.97 g/mol
Exact Mass424.20
IUPAC Name[8-[3-chloro-2,6-dihydroxy-5-(hydroxymethyl)-4-methylphenyl]-2,6-dimethylocta-2,6-dienyl] 2,2-dimethylpropanoate
SMILESCC(=CCc1c(O)c(Cl)c(C)c(CO)c1O)CCC=C(C)COC(=O)C(C)(C)C
InChIInChI=1S/C23H33ClO5/c1-14(8-7-9-15(2)13-29-22(28)23(4,5)6)10-11-17-20(26)18(12-25)16(3)19(24)21(17)27/h9-10,25-27H,7-8,11-13H2,1-6H3
InChIKeyUHKDGNXWDVOUIG-UHFFFAOYSA-N
XLogP5.36
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.97
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [8-[3-chloro-2,6-dihydroxy-5-(hydroxymethyl)-4-methylphenyl]-2,6-dimethylocta-2,6-dienyl] 2,2-dimethylpropanoate?
The IUPAC name of [8-[3-chloro-2,6-dihydroxy-5-(hydroxymethyl)-4-methylphenyl]-2,6-dimethylocta-2,6-dienyl] 2,2-dimethylpropanoate (CID 76512831) is [8-[3-chloro-2,6-dihydroxy-5-(hydroxymethyl)-4-methylphenyl]-2,6-dimethylocta-2,6-dienyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [8-[3-chloro-2,6-dihydroxy-5-(hydroxymethyl)-4-methylphenyl]-2,6-dimethylocta-2,6-dienyl] 2,2-dimethylpropanoate?
The canonical SMILES for [8-[3-chloro-2,6-dihydroxy-5-(hydroxymethyl)-4-methylphenyl]-2,6-dimethylocta-2,6-dienyl] 2,2-dimethylpropanoate is CC(=CCc1c(O)c(Cl)c(C)c(CO)c1O)CCC=C(C)COC(=O)C(C)(C)C.
What is the InChIKey of [8-[3-chloro-2,6-dihydroxy-5-(hydroxymethyl)-4-methylphenyl]-2,6-dimethylocta-2,6-dienyl] 2,2-dimethylpropanoate?
The InChIKey is UHKDGNXWDVOUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33ClO5/c1-14(8-7-9-15(2)13-29-22(28)23(4,5)6)10-11-17-20(26)18(12-25)16(3)19(24)21(17)27/h9-10,25-27H,7-8,11-13H2,1-6H3.
What are the key properties of [8-[3-chloro-2,6-dihydroxy-5-(hydroxymethyl)-4-methylphenyl]-2,6-dimethylocta-2,6-dienyl] 2,2-dimethylpropanoate?
[8-[3-chloro-2,6-dihydroxy-5-(hydroxymethyl)-4-methylphenyl]-2,6-dimethylocta-2,6-dienyl] 2,2-dimethylpropanoate has a molecular weight of 424.97 g/mol, XLogP of 5.36, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[3-chloro-2,6-dihydroxy-5-(hydroxymethyl)-4-methylphenyl]-2,6-dimethylocta-2,6-dienyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 76512831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).