[4-[2,5-dimethoxy-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]-3-propoxyphenyl]phenyl] methanesulfonate

C30H36O10S2 — CID 23538208

IUPAC[4-[2,5-dimethoxy-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]-3-propoxyphenyl]phenyl] methanesulfonate
SMILESCCCOc1c(OC)c(-c2ccc(OS(C)(=O)=O)cc2)cc(OC)c1-c1ccc(OCC=C(C)C)c(OS(C)(=O)=O)c1
InChIInChI=1S/C30H36O10S2/c1-8-16-38-30-28(22-11-14-25(37-17-15-20(2)3)26(18-22)40-42(7,33)34)27(35-4)19-24(29(30)36-5)21-9-12-23(13-10-21)39-41(6,31)32/h9-15,18-19H,8,16-17H2,1-7H3
InChIKeyOKLJYVSPCJOTDL-UHFFFAOYSA-N
MW620.74 g/mol
LogP5.85
Rot. Bonds14

About [4-[2,5-dimethoxy-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]-3-propoxyphenyl]phenyl] methanesulfonate

[4-[2,5-dimethoxy-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]-3-propoxyphenyl]phenyl] methanesulfonate (PubChem CID 23538208) has the molecular formula C30H36O10S2 and a molecular weight of 620.74 g/mol. Its IUPAC name is [4-[2,5-dimethoxy-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]-3-propoxyphenyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[2,5-dimethoxy-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]-3-propoxyphenyl]phenyl] methanesulfonate
PubChem CID23538208
Molecular FormulaC30H36O10S2
Molecular Weight620.74 g/mol
Exact Mass620.17
IUPAC Name[4-[2,5-dimethoxy-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]-3-propoxyphenyl]phenyl] methanesulfonate
SMILESCCCOc1c(OC)c(-c2ccc(OS(C)(=O)=O)cc2)cc(OC)c1-c1ccc(OCC=C(C)C)c(OS(C)(=O)=O)c1
InChIInChI=1S/C30H36O10S2/c1-8-16-38-30-28(22-11-14-25(37-17-15-20(2)3)26(18-22)40-42(7,33)34)27(35-4)19-24(29(30)36-5)21-9-12-23(13-10-21)39-41(6,31)32/h9-15,18-19H,8,16-17H2,1-7H3
InChIKeyOKLJYVSPCJOTDL-UHFFFAOYSA-N
XLogP5.85
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.74
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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-[2,5-dimethoxy-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]-3-propoxyphenyl]phenyl] methanesulfonate?
The IUPAC name of [4-[2,5-dimethoxy-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]-3-propoxyphenyl]phenyl] methanesulfonate (CID 23538208) is [4-[2,5-dimethoxy-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]-3-propoxyphenyl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[2,5-dimethoxy-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]-3-propoxyphenyl]phenyl] methanesulfonate?
The canonical SMILES for [4-[2,5-dimethoxy-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]-3-propoxyphenyl]phenyl] methanesulfonate is CCCOc1c(OC)c(-c2ccc(OS(C)(=O)=O)cc2)cc(OC)c1-c1ccc(OCC=C(C)C)c(OS(C)(=O)=O)c1.
What is the InChIKey of [4-[2,5-dimethoxy-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]-3-propoxyphenyl]phenyl] methanesulfonate?
The InChIKey is OKLJYVSPCJOTDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36O10S2/c1-8-16-38-30-28(22-11-14-25(37-17-15-20(2)3)26(18-22)40-42(7,33)34)27(35-4)19-24(29(30)36-5)21-9-12-23(13-10-21)39-41(6,31)32/h9-15,18-19H,8,16-17H2,1-7H3.
What are the key properties of [4-[2,5-dimethoxy-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]-3-propoxyphenyl]phenyl] methanesulfonate?
[4-[2,5-dimethoxy-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]-3-propoxyphenyl]phenyl] methanesulfonate has a molecular weight of 620.74 g/mol, XLogP of 5.85, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2,5-dimethoxy-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]-3-propoxyphenyl]phenyl] methanesulfonate is sourced from PubChem (CID 23538208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).