[2-hydroxy-3-methoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] 4-methylbenzenesulfonate

C25H26O8S — CID 46849792

IUPAC[2-hydroxy-3-methoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] 4-methylbenzenesulfonate
SMILESCOc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)c(OS(=O)(=O)c2ccc(C)cc2)c1O
InChIInChI=1S/C25H26O8S/c1-16-6-11-19(12-7-16)34(27,28)33-24-18(10-13-20(29-2)23(24)26)9-8-17-14-21(30-3)25(32-5)22(15-17)31-4/h6-15,26H,1-5H3/b9-8-
InChIKeyIGHFUNKKIJQFNN-HJWRWDBZSA-N
MW486.54 g/mol
LogP4.67
Rot. Bonds9

About [2-hydroxy-3-methoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] 4-methylbenzenesulfonate

[2-hydroxy-3-methoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] 4-methylbenzenesulfonate (PubChem CID 46849792) has the molecular formula C25H26O8S and a molecular weight of 486.54 g/mol. Its IUPAC name is [2-hydroxy-3-methoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-hydroxy-3-methoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] 4-methylbenzenesulfonate
PubChem CID46849792
Molecular FormulaC25H26O8S
Molecular Weight486.54 g/mol
Exact Mass486.13
IUPAC Name[2-hydroxy-3-methoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] 4-methylbenzenesulfonate
SMILESCOc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)c(OS(=O)(=O)c2ccc(C)cc2)c1O
InChIInChI=1S/C25H26O8S/c1-16-6-11-19(12-7-16)34(27,28)33-24-18(10-13-20(29-2)23(24)26)9-8-17-14-21(30-3)25(32-5)22(15-17)31-4/h6-15,26H,1-5H3/b9-8-
InChIKeyIGHFUNKKIJQFNN-HJWRWDBZSA-N
XLogP4.67
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.54
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-methoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [2-hydroxy-3-methoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] 4-methylbenzenesulfonate (CID 46849792) is [2-hydroxy-3-methoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-hydroxy-3-methoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2-hydroxy-3-methoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] 4-methylbenzenesulfonate is COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)c(OS(=O)(=O)c2ccc(C)cc2)c1O.
What is the InChIKey of [2-hydroxy-3-methoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] 4-methylbenzenesulfonate?
The InChIKey is IGHFUNKKIJQFNN-HJWRWDBZSA-N. The full InChI is InChI=1S/C25H26O8S/c1-16-6-11-19(12-7-16)34(27,28)33-24-18(10-13-20(29-2)23(24)26)9-8-17-14-21(30-3)25(32-5)22(15-17)31-4/h6-15,26H,1-5H3/b9-8-.
What are the key properties of [2-hydroxy-3-methoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] 4-methylbenzenesulfonate?
[2-hydroxy-3-methoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] 4-methylbenzenesulfonate has a molecular weight of 486.54 g/mol, XLogP of 4.67, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-methoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 46849792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).