methyl 2-[4-(3-hydroxy-4-phenylmethoxyphenyl)-2,5-dimethoxy-3-methylsulfonyloxyphenyl]benzoate

C30H28O9S — CID 23539338

IUPACmethyl 2-[4-(3-hydroxy-4-phenylmethoxyphenyl)-2,5-dimethoxy-3-methylsulfonyloxyphenyl]benzoate
SMILESCOC(=O)c1ccccc1-c1cc(OC)c(-c2ccc(OCc3ccccc3)c(O)c2)c(OS(C)(=O)=O)c1OC
InChIInChI=1S/C30H28O9S/c1-35-26-17-23(21-12-8-9-13-22(21)30(32)37-3)28(36-2)29(39-40(4,33)34)27(26)20-14-15-25(24(31)16-20)38-18-19-10-6-5-7-11-19/h5-17,31H,18H2,1-4H3
InChIKeyURZFZWLWYSWKKR-UHFFFAOYSA-N
MW564.61 g/mol
LogP5.45
Rot. Bonds10

About methyl 2-[4-(3-hydroxy-4-phenylmethoxyphenyl)-2,5-dimethoxy-3-methylsulfonyloxyphenyl]benzoate

methyl 2-[4-(3-hydroxy-4-phenylmethoxyphenyl)-2,5-dimethoxy-3-methylsulfonyloxyphenyl]benzoate (PubChem CID 23539338) has the molecular formula C30H28O9S and a molecular weight of 564.61 g/mol. Its IUPAC name is methyl 2-[4-(3-hydroxy-4-phenylmethoxyphenyl)-2,5-dimethoxy-3-methylsulfonyloxyphenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[4-(3-hydroxy-4-phenylmethoxyphenyl)-2,5-dimethoxy-3-methylsulfonyloxyphenyl]benzoate
PubChem CID23539338
Molecular FormulaC30H28O9S
Molecular Weight564.61 g/mol
Exact Mass564.15
IUPAC Namemethyl 2-[4-(3-hydroxy-4-phenylmethoxyphenyl)-2,5-dimethoxy-3-methylsulfonyloxyphenyl]benzoate
SMILESCOC(=O)c1ccccc1-c1cc(OC)c(-c2ccc(OCc3ccccc3)c(O)c2)c(OS(C)(=O)=O)c1OC
InChIInChI=1S/C30H28O9S/c1-35-26-17-23(21-12-8-9-13-22(21)30(32)37-3)28(36-2)29(39-40(4,33)34)27(26)20-14-15-25(24(31)16-20)38-18-19-10-6-5-7-11-19/h5-17,31H,18H2,1-4H3
InChIKeyURZFZWLWYSWKKR-UHFFFAOYSA-N
XLogP5.45
TPSA117.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.61
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-hydroxy-4-phenylmethoxyphenyl)-3,6-dimethoxy-5-(4-propan-2-ylphenyl)phenyl] methanesulfonate
CID 23538765
[4-[3-amino-4-(3-hydroxy-4-phenylmethoxyphenyl)-2,5-dimethoxyphenyl]phenyl] methanesulfonate
CID 23539095
[5-[4-[4-(hydroxymethyl)phenyl]-3,6-dimethoxy-2-methylsulfonyloxyphenyl]-2-phenylmethoxyphenyl] methanesulfonate
CID 23539004
[5-[3,6-dimethoxy-4-[4-(2-methoxyacetyl)phenyl]-2-methylsulfonyloxyphenyl]-2-phenylmethoxyphenyl] methanesulfonate
CID 23538146
[5-[4-(3-amino-4-methylphenyl)-3,6-dimethoxy-2-methylsulfonyloxyphenyl]-2-phenylmethoxyphenyl] methanesulfonate
CID 23539143
[5-[4-(5-amino-2-pyridinyl)-3,6-dimethoxy-2-methylsulfonyloxyphenyl]-2-phenylmethoxyphenyl] methanesulfonate
CID 20585522
[4-[[4-[3,6-dimethoxy-2-methylsulfonyloxy-4-(4-methylsulfonyloxyphenyl)phenyl]-2-methylsulfonyloxyphenoxy]methyl]phenyl] acetate
CID 23538931
[4-[2,5-dimethoxy-3-(methoxymethoxy)-4-(3-methylsulfonyloxy-4-phenylmethoxyphenyl)phenyl]phenyl] methanesulfonate;[4-[2,5-dimethoxy-4-(3-methylsulfonyloxy-4-phenylmethoxyphenyl)-3-propoxyphenyl]phenyl] methanesulfonate;[4-[3-hydroxy-2,5-dimethoxy-4-(3-methylsulfonyloxy-4-phenylmethoxyphenyl)phenyl]phenyl] methanesulfonate;5-[4-(4-hydroxyphenyl)-3,6-dimethoxy-2-(methoxymethoxy)phenyl]-2-phenylmethoxyphenol;5-[4-(4-hydroxyphenyl)-3,6-dimethoxy-2-propoxyphenyl]-2-phenylmethoxyphenol;[4-[4-(3-hydroxy-4-phenylmethoxyphenyl)-2,5-dimethoxy-3-(methoxymethoxy)phenyl]phenyl] methanesulfonate
CID 162002661
5-[2-butoxy-3,6-dimethoxy-4-(4-methoxyphenyl)phenyl]-2-phenylmethoxyphenol
CID 23538718
[4-[3-acetamido-2,5-dimethoxy-4-(3-methylsulfonyloxy-4-phenylmethoxyphenyl)phenyl]phenyl] methanesulfonate
CID 23539359
2-(3-hydroxy-4-phenylmethoxyphenyl)-3,6-dimethoxy-5-(4-nitrophenyl)phenol
CID 23538576
[4-[4-(3-fluoro-4-phenylmethoxyphenyl)-5-methoxy-2-(methoxymethoxy)-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate
CID 23538555

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(3-hydroxy-4-phenylmethoxyphenyl)-2,5-dimethoxy-3-methylsulfonyloxyphenyl]benzoate?
The IUPAC name of methyl 2-[4-(3-hydroxy-4-phenylmethoxyphenyl)-2,5-dimethoxy-3-methylsulfonyloxyphenyl]benzoate (CID 23539338) is methyl 2-[4-(3-hydroxy-4-phenylmethoxyphenyl)-2,5-dimethoxy-3-methylsulfonyloxyphenyl]benzoate.
What is the SMILES notation for methyl 2-[4-(3-hydroxy-4-phenylmethoxyphenyl)-2,5-dimethoxy-3-methylsulfonyloxyphenyl]benzoate?
The canonical SMILES for methyl 2-[4-(3-hydroxy-4-phenylmethoxyphenyl)-2,5-dimethoxy-3-methylsulfonyloxyphenyl]benzoate is COC(=O)c1ccccc1-c1cc(OC)c(-c2ccc(OCc3ccccc3)c(O)c2)c(OS(C)(=O)=O)c1OC.
What is the InChIKey of methyl 2-[4-(3-hydroxy-4-phenylmethoxyphenyl)-2,5-dimethoxy-3-methylsulfonyloxyphenyl]benzoate?
The InChIKey is URZFZWLWYSWKKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28O9S/c1-35-26-17-23(21-12-8-9-13-22(21)30(32)37-3)28(36-2)29(39-40(4,33)34)27(26)20-14-15-25(24(31)16-20)38-18-19-10-6-5-7-11-19/h5-17,31H,18H2,1-4H3.
What are the key properties of methyl 2-[4-(3-hydroxy-4-phenylmethoxyphenyl)-2,5-dimethoxy-3-methylsulfonyloxyphenyl]benzoate?
methyl 2-[4-(3-hydroxy-4-phenylmethoxyphenyl)-2,5-dimethoxy-3-methylsulfonyloxyphenyl]benzoate has a molecular weight of 564.61 g/mol, XLogP of 5.45, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(3-hydroxy-4-phenylmethoxyphenyl)-2,5-dimethoxy-3-methylsulfonyloxyphenyl]benzoate is sourced from PubChem (CID 23539338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).