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

C28H32O10S2 — CID 23538701

IUPAC[4-[3-(hydroxymethyl)-2,5-dimethoxy-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]phenyl]phenyl] methanesulfonate
SMILESCOc1cc(-c2ccc(OS(C)(=O)=O)cc2)c(OC)c(CO)c1-c1ccc(OCC=C(C)C)c(OS(C)(=O)=O)c1
InChIInChI=1S/C28H32O10S2/c1-18(2)13-14-36-24-12-9-20(15-25(24)38-40(6,32)33)27-23(17-29)28(35-4)22(16-26(27)34-3)19-7-10-21(11-8-19)37-39(5,30)31/h7-13,15-16,29H,14,17H2,1-6H3
InChIKeyDDDGHNWUNGGWFI-UHFFFAOYSA-N
MW592.69 g/mol
LogP4.55
Rot. Bonds12

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

[4-[3-(hydroxymethyl)-2,5-dimethoxy-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]phenyl]phenyl] methanesulfonate (PubChem CID 23538701) has the molecular formula C28H32O10S2 and a molecular weight of 592.69 g/mol. Its IUPAC name is [4-[3-(hydroxymethyl)-2,5-dimethoxy-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]phenyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[3-(hydroxymethyl)-2,5-dimethoxy-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]phenyl]phenyl] methanesulfonate
PubChem CID23538701
Molecular FormulaC28H32O10S2
Molecular Weight592.69 g/mol
Exact Mass592.14
IUPAC Name[4-[3-(hydroxymethyl)-2,5-dimethoxy-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]phenyl]phenyl] methanesulfonate
SMILESCOc1cc(-c2ccc(OS(C)(=O)=O)cc2)c(OC)c(CO)c1-c1ccc(OCC=C(C)C)c(OS(C)(=O)=O)c1
InChIInChI=1S/C28H32O10S2/c1-18(2)13-14-36-24-12-9-20(15-25(24)38-40(6,32)33)27-23(17-29)28(35-4)22(16-26(27)34-3)19-7-10-21(11-8-19)37-39(5,30)31/h7-13,15-16,29H,14,17H2,1-6H3
InChIKeyDDDGHNWUNGGWFI-UHFFFAOYSA-N
XLogP4.55
TPSA134.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.69
LogP ≤ 54.55
H-Bond Donors ≤ 51
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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Related Compounds

[4-[3,6-dimethoxy-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]-2-methylsulfonyloxyphenyl]phenyl] methanesulfonate
CID 23538260
ethyl 3-[2,5-dimethoxy-6-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]-3-(4-methylsulfonyloxyphenyl)phenyl]propanoate
CID 23539272
[4-[2,5-dimethoxy-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]-3-propoxyphenyl]phenyl] methanesulfonate
CID 23538208
[4-[3-hydroxy-4-[3-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-2,5-dimethoxyphenyl]phenyl] methanesulfonate
CID 21049216
[2-[3-ethoxy-4-(3-methylbut-2-enoxy)phenyl]-3,6-dimethoxy-5-(4-methoxyphenyl)phenyl] methanesulfonate
CID 21049212
[4-[2,5-dimethoxy-4-[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]-3-methylsulfonyloxyphenyl]-2-fluorophenyl] methanesulfonate
CID 23538131
[4-[4-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-2-methoxy-5-methyl-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate
CID 23538349
[2-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-5-(4-fluorophenyl)-3,6-dimethoxyphenyl] methanesulfonate
CID 23538913
2-(4-fluorophenyl)-3,6-dimethoxy-5-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]benzoic acid
CID 23538680
[4-[4-[3-fluoro-4-(4-methylpent-3-enoxy)phenyl]-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate
CID 23538359
[4-[4-[4-[(2Z)-2-amino-2-hydroxyiminoethoxy]-3-methylsulfonyloxyphenyl]-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate
CID 23538512
[5-[4-(4-isocyanophenyl)-2,5-dimethoxyphenyl]-2-(3-methylbut-2-enoxy)phenyl] methanesulfonate
CID 23538285

Frequently Asked Questions

What is the IUPAC name of [4-[3-(hydroxymethyl)-2,5-dimethoxy-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]phenyl]phenyl] methanesulfonate?
The IUPAC name of [4-[3-(hydroxymethyl)-2,5-dimethoxy-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]phenyl]phenyl] methanesulfonate (CID 23538701) is [4-[3-(hydroxymethyl)-2,5-dimethoxy-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]phenyl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[3-(hydroxymethyl)-2,5-dimethoxy-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]phenyl]phenyl] methanesulfonate?
The canonical SMILES for [4-[3-(hydroxymethyl)-2,5-dimethoxy-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]phenyl]phenyl] methanesulfonate is COc1cc(-c2ccc(OS(C)(=O)=O)cc2)c(OC)c(CO)c1-c1ccc(OCC=C(C)C)c(OS(C)(=O)=O)c1.
What is the InChIKey of [4-[3-(hydroxymethyl)-2,5-dimethoxy-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]phenyl]phenyl] methanesulfonate?
The InChIKey is DDDGHNWUNGGWFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32O10S2/c1-18(2)13-14-36-24-12-9-20(15-25(24)38-40(6,32)33)27-23(17-29)28(35-4)22(16-26(27)34-3)19-7-10-21(11-8-19)37-39(5,30)31/h7-13,15-16,29H,14,17H2,1-6H3.
What are the key properties of [4-[3-(hydroxymethyl)-2,5-dimethoxy-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]phenyl]phenyl] methanesulfonate?
[4-[3-(hydroxymethyl)-2,5-dimethoxy-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]phenyl]phenyl] methanesulfonate has a molecular weight of 592.69 g/mol, XLogP of 4.55, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(hydroxymethyl)-2,5-dimethoxy-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]phenyl]phenyl] methanesulfonate is sourced from PubChem (CID 23538701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).