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2-(3,4,5-trimethoxy-4-methylcyclohexa-1,5-dien-1-yl)ethyl (3R)-1-(2-oxo-3-phenylpropanoyl)pyrrolidine-3-carboxylate

C26H33NO7 — CID 176564365

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-(3,4,5-trimethoxy-4-methylcyclohexa-1,5-dien-1-yl)ethyl (3R)-1-(2-oxo-3-phenylpropanoyl)pyrrolidine-3-carboxylate
SMILESCOC1=CC(CCOC(=O)[C@@H]2CCN(C(=O)C(=O)Cc3ccccc3)C2)=CC(OC)C1(C)OC
InChIInChI=1S/C26H33NO7/c1-26(33-4)22(31-2)15-19(16-23(26)32-3)11-13-34-25(30)20-10-12-27(17-20)24(29)21(28)14-18-8-6-5-7-9-18/h5-9,15-16,20,22H,10-14,17H2,1-4H3/t20-,22?,26?/m1/s1
InChIKeyRFPFDOBRXINNOX-VSZORKFZSA-N
MW471.55 g/mol
LogP2.47
Rot. Bonds10

About 2-(3,4,5-trimethoxy-4-methylcyclohexa-1,5-dien-1-yl)ethyl (3R)-1-(2-oxo-3-phenylpropanoyl)pyrrolidine-3-carboxylate

2-(3,4,5-trimethoxy-4-methylcyclohexa-1,5-dien-1-yl)ethyl (3R)-1-(2-oxo-3-phenylpropanoyl)pyrrolidine-3-carboxylate (PubChem CID 176564365) has the molecular formula C26H33NO7 and a molecular weight of 471.55 g/mol. Its IUPAC name is 2-(3,4,5-trimethoxy-4-methylcyclohexa-1,5-dien-1-yl)ethyl (3R)-1-(2-oxo-3-phenylpropanoyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Name2-(3,4,5-trimethoxy-4-methylcyclohexa-1,5-dien-1-yl)ethyl (3R)-1-(2-oxo-3-phenylpropanoyl)pyrrolidine-3-carboxylate
PubChem CID176564365
Molecular FormulaC26H33NO7
Molecular Weight471.55 g/mol
Exact Mass471.23
IUPAC Name2-(3,4,5-trimethoxy-4-methylcyclohexa-1,5-dien-1-yl)ethyl (3R)-1-(2-oxo-3-phenylpropanoyl)pyrrolidine-3-carboxylate
SMILESCOC1=CC(CCOC(=O)[C@@H]2CCN(C(=O)C(=O)Cc3ccccc3)C2)=CC(OC)C1(C)OC
InChIInChI=1S/C26H33NO7/c1-26(33-4)22(31-2)15-19(16-23(26)32-3)11-13-34-25(30)20-10-12-27(17-20)24(29)21(28)14-18-8-6-5-7-9-18/h5-9,15-16,20,22H,10-14,17H2,1-4H3/t20-,22?,26?/m1/s1
InChIKeyRFPFDOBRXINNOX-VSZORKFZSA-N
XLogP2.47
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.55
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4,5-trimethoxy-4-methylcyclohexa-1,5-dien-1-yl)ethyl (3R)-1-(2-oxo-3-phenylpropanoyl)pyrrolidine-3-carboxylate?
The IUPAC name of 2-(3,4,5-trimethoxy-4-methylcyclohexa-1,5-dien-1-yl)ethyl (3R)-1-(2-oxo-3-phenylpropanoyl)pyrrolidine-3-carboxylate (CID 176564365) is 2-(3,4,5-trimethoxy-4-methylcyclohexa-1,5-dien-1-yl)ethyl (3R)-1-(2-oxo-3-phenylpropanoyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for 2-(3,4,5-trimethoxy-4-methylcyclohexa-1,5-dien-1-yl)ethyl (3R)-1-(2-oxo-3-phenylpropanoyl)pyrrolidine-3-carboxylate?
The canonical SMILES for 2-(3,4,5-trimethoxy-4-methylcyclohexa-1,5-dien-1-yl)ethyl (3R)-1-(2-oxo-3-phenylpropanoyl)pyrrolidine-3-carboxylate is COC1=CC(CCOC(=O)[C@@H]2CCN(C(=O)C(=O)Cc3ccccc3)C2)=CC(OC)C1(C)OC.
What is the InChIKey of 2-(3,4,5-trimethoxy-4-methylcyclohexa-1,5-dien-1-yl)ethyl (3R)-1-(2-oxo-3-phenylpropanoyl)pyrrolidine-3-carboxylate?
The InChIKey is RFPFDOBRXINNOX-VSZORKFZSA-N. The full InChI is InChI=1S/C26H33NO7/c1-26(33-4)22(31-2)15-19(16-23(26)32-3)11-13-34-25(30)20-10-12-27(17-20)24(29)21(28)14-18-8-6-5-7-9-18/h5-9,15-16,20,22H,10-14,17H2,1-4H3/t20-,22?,26?/m1/s1.
What are the key properties of 2-(3,4,5-trimethoxy-4-methylcyclohexa-1,5-dien-1-yl)ethyl (3R)-1-(2-oxo-3-phenylpropanoyl)pyrrolidine-3-carboxylate?
2-(3,4,5-trimethoxy-4-methylcyclohexa-1,5-dien-1-yl)ethyl (3R)-1-(2-oxo-3-phenylpropanoyl)pyrrolidine-3-carboxylate has a molecular weight of 471.55 g/mol, XLogP of 2.47, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,5-trimethoxy-4-methylcyclohexa-1,5-dien-1-yl)ethyl (3R)-1-(2-oxo-3-phenylpropanoyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 176564365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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