[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-5-methoxyphenyl] hydrogen sulfate

C17H24O6S — CID 56589442

IUPAC[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-5-methoxyphenyl] hydrogen sulfate
SMILESCOc1cc(OS(=O)(=O)O)cc(C/C=C(\C)CCC=C(C)C)c1O
InChIInChI=1S/C17H24O6S/c1-12(2)6-5-7-13(3)8-9-14-10-15(23-24(19,20)21)11-16(22-4)17(14)18/h6,8,10-11,18H,5,7,9H2,1-4H3,(H,19,20,21)/b13-8+
InChIKeyDRAYHHJKKGGZRK-MDWZMJQESA-N
MW356.44 g/mol
LogP3.82
Rot. Bonds8

About [3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-5-methoxyphenyl] hydrogen sulfate

[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-5-methoxyphenyl] hydrogen sulfate (PubChem CID 56589442) has the molecular formula C17H24O6S and a molecular weight of 356.44 g/mol. Its IUPAC name is [3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-5-methoxyphenyl] hydrogen sulfate.

Molecular Properties

Compound Name[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-5-methoxyphenyl] hydrogen sulfate
PubChem CID56589442
Molecular FormulaC17H24O6S
Molecular Weight356.44 g/mol
Exact Mass356.13
IUPAC Name[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-5-methoxyphenyl] hydrogen sulfate
SMILESCOc1cc(OS(=O)(=O)O)cc(C/C=C(\C)CCC=C(C)C)c1O
InChIInChI=1S/C17H24O6S/c1-12(2)6-5-7-13(3)8-9-14-10-15(23-24(19,20)21)11-16(22-4)17(14)18/h6,8,10-11,18H,5,7,9H2,1-4H3,(H,19,20,21)/b13-8+
InChIKeyDRAYHHJKKGGZRK-MDWZMJQESA-N
XLogP3.82
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[2-(3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl)-4-sulfooxyphenyl] hydrogen sulfate
CID 74052312
2-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]-6-methoxybenzene-1,4-diol
CID 50986202
2-[(2Z,6E,10E,14E,18Z)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl]-6-methoxybenzene-1,4-diol
CID 53481383
[4-hydroxy-3-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl]phenyl] hydrogen sulfate
CID 10078671
3-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl]-4-hydroxy-5-methoxybenzoic acid
CID 5280776
methyl 4-[(E)-2-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-5-methoxyphenyl]ethenyl]benzoate
CID 68739020
2-(3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl)-4-methoxynaphthalen-1-ol
CID 162975214
2-(3,7-dimethylocta-2,6-dienyl)-4-methoxyphenol
CID 586140
[3,4-dihydroxy-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)phenyl] acetate
CID 162881002
3,6-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4-methoxybenzoic acid
CID 71509048
sodium [3-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]-4-hydroxyphenyl] sulfate
CID 44593674
3-(3,7-dimethylocta-2,6-dienyl)-2-hydroxy-6-(hydroxymethyl)-4-methoxybenzaldehyde
CID 162867132

Frequently Asked Questions

What is the IUPAC name of [3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-5-methoxyphenyl] hydrogen sulfate?
The IUPAC name of [3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-5-methoxyphenyl] hydrogen sulfate (CID 56589442) is [3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-5-methoxyphenyl] hydrogen sulfate.
What is the SMILES notation for [3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-5-methoxyphenyl] hydrogen sulfate?
The canonical SMILES for [3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-5-methoxyphenyl] hydrogen sulfate is COc1cc(OS(=O)(=O)O)cc(C/C=C(\C)CCC=C(C)C)c1O.
What is the InChIKey of [3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-5-methoxyphenyl] hydrogen sulfate?
The InChIKey is DRAYHHJKKGGZRK-MDWZMJQESA-N. The full InChI is InChI=1S/C17H24O6S/c1-12(2)6-5-7-13(3)8-9-14-10-15(23-24(19,20)21)11-16(22-4)17(14)18/h6,8,10-11,18H,5,7,9H2,1-4H3,(H,19,20,21)/b13-8+.
What are the key properties of [3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-5-methoxyphenyl] hydrogen sulfate?
[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-5-methoxyphenyl] hydrogen sulfate has a molecular weight of 356.44 g/mol, XLogP of 3.82, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-5-methoxyphenyl] hydrogen sulfate is sourced from PubChem (CID 56589442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).