[2-(3-hydroxy-4-phenylmethoxyphenyl)-3,6-dimethoxy-5-(4-propan-2-ylphenyl)phenyl] methanesulfonate

C31H32O7S — CID 23538765

IUPAC[2-(3-hydroxy-4-phenylmethoxyphenyl)-3,6-dimethoxy-5-(4-propan-2-ylphenyl)phenyl] methanesulfonate
SMILESCOc1cc(-c2ccc(C(C)C)cc2)c(OC)c(OS(C)(=O)=O)c1-c1ccc(OCc2ccccc2)c(O)c1
InChIInChI=1S/C31H32O7S/c1-20(2)22-11-13-23(14-12-22)25-18-28(35-3)29(31(30(25)36-4)38-39(5,33)34)24-15-16-27(26(32)17-24)37-19-21-9-7-6-8-10-21/h6-18,20,32H,19H2,1-5H3
InChIKeyKHFJJFLFQUVPLS-UHFFFAOYSA-N
MW548.66 g/mol
LogP6.78
Rot. Bonds10

About [2-(3-hydroxy-4-phenylmethoxyphenyl)-3,6-dimethoxy-5-(4-propan-2-ylphenyl)phenyl] methanesulfonate

[2-(3-hydroxy-4-phenylmethoxyphenyl)-3,6-dimethoxy-5-(4-propan-2-ylphenyl)phenyl] methanesulfonate (PubChem CID 23538765) has the molecular formula C31H32O7S and a molecular weight of 548.66 g/mol. Its IUPAC name is [2-(3-hydroxy-4-phenylmethoxyphenyl)-3,6-dimethoxy-5-(4-propan-2-ylphenyl)phenyl] methanesulfonate.

Molecular Properties

Compound Name[2-(3-hydroxy-4-phenylmethoxyphenyl)-3,6-dimethoxy-5-(4-propan-2-ylphenyl)phenyl] methanesulfonate
PubChem CID23538765
Molecular FormulaC31H32O7S
Molecular Weight548.66 g/mol
Exact Mass548.19
IUPAC Name[2-(3-hydroxy-4-phenylmethoxyphenyl)-3,6-dimethoxy-5-(4-propan-2-ylphenyl)phenyl] methanesulfonate
SMILESCOc1cc(-c2ccc(C(C)C)cc2)c(OC)c(OS(C)(=O)=O)c1-c1ccc(OCc2ccccc2)c(O)c1
InChIInChI=1S/C31H32O7S/c1-20(2)22-11-13-23(14-12-22)25-18-28(35-3)29(31(30(25)36-4)38-39(5,33)34)24-15-16-27(26(32)17-24)37-19-21-9-7-6-8-10-21/h6-18,20,32H,19H2,1-5H3
InChIKeyKHFJJFLFQUVPLS-UHFFFAOYSA-N
XLogP6.78
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.66
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(3-hydroxy-4-phenylmethoxyphenyl)-3,6-dimethoxy-5-(4-propan-2-ylphenyl)phenyl] methanesulfonate?
The IUPAC name of [2-(3-hydroxy-4-phenylmethoxyphenyl)-3,6-dimethoxy-5-(4-propan-2-ylphenyl)phenyl] methanesulfonate (CID 23538765) is [2-(3-hydroxy-4-phenylmethoxyphenyl)-3,6-dimethoxy-5-(4-propan-2-ylphenyl)phenyl] methanesulfonate.
What is the SMILES notation for [2-(3-hydroxy-4-phenylmethoxyphenyl)-3,6-dimethoxy-5-(4-propan-2-ylphenyl)phenyl] methanesulfonate?
The canonical SMILES for [2-(3-hydroxy-4-phenylmethoxyphenyl)-3,6-dimethoxy-5-(4-propan-2-ylphenyl)phenyl] methanesulfonate is COc1cc(-c2ccc(C(C)C)cc2)c(OC)c(OS(C)(=O)=O)c1-c1ccc(OCc2ccccc2)c(O)c1.
What is the InChIKey of [2-(3-hydroxy-4-phenylmethoxyphenyl)-3,6-dimethoxy-5-(4-propan-2-ylphenyl)phenyl] methanesulfonate?
The InChIKey is KHFJJFLFQUVPLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32O7S/c1-20(2)22-11-13-23(14-12-22)25-18-28(35-3)29(31(30(25)36-4)38-39(5,33)34)24-15-16-27(26(32)17-24)37-19-21-9-7-6-8-10-21/h6-18,20,32H,19H2,1-5H3.
What are the key properties of [2-(3-hydroxy-4-phenylmethoxyphenyl)-3,6-dimethoxy-5-(4-propan-2-ylphenyl)phenyl] methanesulfonate?
[2-(3-hydroxy-4-phenylmethoxyphenyl)-3,6-dimethoxy-5-(4-propan-2-ylphenyl)phenyl] methanesulfonate has a molecular weight of 548.66 g/mol, XLogP of 6.78, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-hydroxy-4-phenylmethoxyphenyl)-3,6-dimethoxy-5-(4-propan-2-ylphenyl)phenyl] methanesulfonate is sourced from PubChem (CID 23538765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).