[4-[(E)-8-(3,5-dimethoxyphenyl)-5-methyl-1-methylsulfonyloxyoct-5-enyl]-2,6-dimethylphenyl] methanesulfonate

C27H38O8S2 — CID 10325367

IUPAC[4-[(E)-8-(3,5-dimethoxyphenyl)-5-methyl-1-methylsulfonyloxyoct-5-enyl]-2,6-dimethylphenyl] methanesulfonate
SMILESCOc1cc(CC/C=C(\C)CCCC(OS(C)(=O)=O)c2cc(C)c(OS(C)(=O)=O)c(C)c2)cc(OC)c1
InChIInChI=1S/C27H38O8S2/c1-19(10-8-12-22-16-24(32-4)18-25(17-22)33-5)11-9-13-26(34-36(6,28)29)23-14-20(2)27(21(3)15-23)35-37(7,30)31/h10,14-18,26H,8-9,11-13H2,1-7H3/b19-10+
InChIKeyISEKVBALNMLKBS-VXLYETTFSA-N
MW554.73 g/mol
LogP5.43
Rot. Bonds14

About [4-[(E)-8-(3,5-dimethoxyphenyl)-5-methyl-1-methylsulfonyloxyoct-5-enyl]-2,6-dimethylphenyl] methanesulfonate

[4-[(E)-8-(3,5-dimethoxyphenyl)-5-methyl-1-methylsulfonyloxyoct-5-enyl]-2,6-dimethylphenyl] methanesulfonate (PubChem CID 10325367) has the molecular formula C27H38O8S2 and a molecular weight of 554.73 g/mol. Its IUPAC name is [4-[(E)-8-(3,5-dimethoxyphenyl)-5-methyl-1-methylsulfonyloxyoct-5-enyl]-2,6-dimethylphenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[(E)-8-(3,5-dimethoxyphenyl)-5-methyl-1-methylsulfonyloxyoct-5-enyl]-2,6-dimethylphenyl] methanesulfonate
PubChem CID10325367
Molecular FormulaC27H38O8S2
Molecular Weight554.73 g/mol
Exact Mass554.20
IUPAC Name[4-[(E)-8-(3,5-dimethoxyphenyl)-5-methyl-1-methylsulfonyloxyoct-5-enyl]-2,6-dimethylphenyl] methanesulfonate
SMILESCOc1cc(CC/C=C(\C)CCCC(OS(C)(=O)=O)c2cc(C)c(OS(C)(=O)=O)c(C)c2)cc(OC)c1
InChIInChI=1S/C27H38O8S2/c1-19(10-8-12-22-16-24(32-4)18-25(17-22)33-5)11-9-13-26(34-36(6,28)29)23-14-20(2)27(21(3)15-23)35-37(7,30)31/h10,14-18,26H,8-9,11-13H2,1-7H3/b19-10+
InChIKeyISEKVBALNMLKBS-VXLYETTFSA-N
XLogP5.43
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.73
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(E)-8-(3,5-dimethoxyphenyl)-5-methyl-1-methylsulfonyloxyoct-5-enyl]-2,6-dimethylphenyl] methanesulfonate?
The IUPAC name of [4-[(E)-8-(3,5-dimethoxyphenyl)-5-methyl-1-methylsulfonyloxyoct-5-enyl]-2,6-dimethylphenyl] methanesulfonate (CID 10325367) is [4-[(E)-8-(3,5-dimethoxyphenyl)-5-methyl-1-methylsulfonyloxyoct-5-enyl]-2,6-dimethylphenyl] methanesulfonate.
What is the SMILES notation for [4-[(E)-8-(3,5-dimethoxyphenyl)-5-methyl-1-methylsulfonyloxyoct-5-enyl]-2,6-dimethylphenyl] methanesulfonate?
The canonical SMILES for [4-[(E)-8-(3,5-dimethoxyphenyl)-5-methyl-1-methylsulfonyloxyoct-5-enyl]-2,6-dimethylphenyl] methanesulfonate is COc1cc(CC/C=C(\C)CCCC(OS(C)(=O)=O)c2cc(C)c(OS(C)(=O)=O)c(C)c2)cc(OC)c1.
What is the InChIKey of [4-[(E)-8-(3,5-dimethoxyphenyl)-5-methyl-1-methylsulfonyloxyoct-5-enyl]-2,6-dimethylphenyl] methanesulfonate?
The InChIKey is ISEKVBALNMLKBS-VXLYETTFSA-N. The full InChI is InChI=1S/C27H38O8S2/c1-19(10-8-12-22-16-24(32-4)18-25(17-22)33-5)11-9-13-26(34-36(6,28)29)23-14-20(2)27(21(3)15-23)35-37(7,30)31/h10,14-18,26H,8-9,11-13H2,1-7H3/b19-10+.
What are the key properties of [4-[(E)-8-(3,5-dimethoxyphenyl)-5-methyl-1-methylsulfonyloxyoct-5-enyl]-2,6-dimethylphenyl] methanesulfonate?
[4-[(E)-8-(3,5-dimethoxyphenyl)-5-methyl-1-methylsulfonyloxyoct-5-enyl]-2,6-dimethylphenyl] methanesulfonate has a molecular weight of 554.73 g/mol, XLogP of 5.43, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-8-(3,5-dimethoxyphenyl)-5-methyl-1-methylsulfonyloxyoct-5-enyl]-2,6-dimethylphenyl] methanesulfonate is sourced from PubChem (CID 10325367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).