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

C28H32O8S — CID 46848326

IUPAC[6-methoxy-2-propan-2-yloxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] 4-methylbenzenesulfonate
SMILESCOc1cc(/C=C\c2ccc(OC)c(OS(=O)(=O)c3ccc(C)cc3)c2OC(C)C)cc(OC)c1OC
InChIInChI=1S/C28H32O8S/c1-18(2)35-26-21(11-10-20-16-24(32-5)27(34-7)25(17-20)33-6)12-15-23(31-4)28(26)36-37(29,30)22-13-8-19(3)9-14-22/h8-18H,1-7H3/b11-10-
InChIKeyNUKNIRIJTBINNV-KHPPLWFESA-N
MW528.62 g/mol
LogP5.75
Rot. Bonds11

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

[6-methoxy-2-propan-2-yloxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] 4-methylbenzenesulfonate (PubChem CID 46848326) has the molecular formula C28H32O8S and a molecular weight of 528.62 g/mol. Its IUPAC name is [6-methoxy-2-propan-2-yloxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[6-methoxy-2-propan-2-yloxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] 4-methylbenzenesulfonate
PubChem CID46848326
Molecular FormulaC28H32O8S
Molecular Weight528.62 g/mol
Exact Mass528.18
IUPAC Name[6-methoxy-2-propan-2-yloxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] 4-methylbenzenesulfonate
SMILESCOc1cc(/C=C\c2ccc(OC)c(OS(=O)(=O)c3ccc(C)cc3)c2OC(C)C)cc(OC)c1OC
InChIInChI=1S/C28H32O8S/c1-18(2)35-26-21(11-10-20-16-24(32-5)27(34-7)25(17-20)33-6)12-15-23(31-4)28(26)36-37(29,30)22-13-8-19(3)9-14-22/h8-18H,1-7H3/b11-10-
InChIKeyNUKNIRIJTBINNV-KHPPLWFESA-N
XLogP5.75
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.62
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [6-methoxy-2-propan-2-yloxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] 4-methylbenzenesulfonate with MolForge

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Related Compounds

[2-hydroxy-3-methoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] 4-methylbenzenesulfonate
CID 46849792
5-[[2-[2-(2,3-Dimethoxyphenyl)ethyl]phenoxy]methyl]-1,2,3-trimethoxybenzene
CID 90655451
5-[2-[2-[(3,4-Dimethoxyphenyl)methoxy]phenyl]ethyl]-1,2,3-trimethoxybenzene
CID 90655453
1,2,3-Trimethoxy-5-[[2-[2-(3,4,5-trimethoxyphenyl)ethyl]phenoxy]methyl]benzene
CID 90655454
[1-[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl]-4,4-dimethylpentan-3-yl] 4-methylbenzenesulfonate
CID 118712549
4-(3,4,5-Trimethoxyphenyl)benzenesulfonamide
CID 127038553
4-methyl-2-oxo-2H-chromene-7,8-diyl dibenzenesulfonate
CID 16760951
[4-Methyl-2-oxo-8-(4-propylphenyl)sulfonyloxychromen-7-yl] 4-propylbenzenesulfonate
CID 137661251
1,3-dimethoxy-5-[(Z)-2-(4-methoxyphenyl)ethenyl]-2-phenylmethoxybenzene
CID 15744519
4'-O-Methyl-(-)-epicatechin-7-O-sulphate
CID 131834262
1,2,3-trimethoxy-5-[(Z)-2-[4-methoxy-3-[(E)-5-[2-(methoxymethoxy)phenyl]pent-4-enoxy]phenyl]ethenyl]benzene
CID 72696900
1,2,3-Trimethoxy-5-[[2-[2-(3-methoxyphenyl)ethyl]phenoxy]methyl]benzene
CID 90655449

Frequently Asked Questions

What is the IUPAC name of [6-methoxy-2-propan-2-yloxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [6-methoxy-2-propan-2-yloxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] 4-methylbenzenesulfonate (CID 46848326) is [6-methoxy-2-propan-2-yloxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [6-methoxy-2-propan-2-yloxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [6-methoxy-2-propan-2-yloxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] 4-methylbenzenesulfonate is COc1cc(/C=C\c2ccc(OC)c(OS(=O)(=O)c3ccc(C)cc3)c2OC(C)C)cc(OC)c1OC.
What is the InChIKey of [6-methoxy-2-propan-2-yloxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] 4-methylbenzenesulfonate?
The InChIKey is NUKNIRIJTBINNV-KHPPLWFESA-N. The full InChI is InChI=1S/C28H32O8S/c1-18(2)35-26-21(11-10-20-16-24(32-5)27(34-7)25(17-20)33-6)12-15-23(31-4)28(26)36-37(29,30)22-13-8-19(3)9-14-22/h8-18H,1-7H3/b11-10-.
What are the key properties of [6-methoxy-2-propan-2-yloxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] 4-methylbenzenesulfonate?
[6-methoxy-2-propan-2-yloxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] 4-methylbenzenesulfonate has a molecular weight of 528.62 g/mol, XLogP of 5.75, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-methoxy-2-propan-2-yloxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 46848326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).