[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenyl] 3-methylsulfanylpropanoate

C21H22O5S — CID 89420990

IUPAC[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenyl] 3-methylsulfanylpropanoate
SMILESCOc1ccc(-c2ccc3c(c2)CCC3=O)c(OC(=O)CCSC)c1OC
InChIInChI=1S/C21H22O5S/c1-24-18-9-7-16(14-4-6-15-13(12-14)5-8-17(15)22)20(21(18)25-2)26-19(23)10-11-27-3/h4,6-7,9,12H,5,8,10-11H2,1-3H3
InChIKeyRUHJFBVJGRIDTB-UHFFFAOYSA-N
MW386.47 g/mol
LogP4.16
Rot. Bonds7

About [2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenyl] 3-methylsulfanylpropanoate

[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenyl] 3-methylsulfanylpropanoate (PubChem CID 89420990) has the molecular formula C21H22O5S and a molecular weight of 386.47 g/mol. Its IUPAC name is [2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenyl] 3-methylsulfanylpropanoate.

Molecular Properties

Compound Name[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenyl] 3-methylsulfanylpropanoate
PubChem CID89420990
Molecular FormulaC21H22O5S
Molecular Weight386.47 g/mol
Exact Mass386.12
IUPAC Name[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenyl] 3-methylsulfanylpropanoate
SMILESCOc1ccc(-c2ccc3c(c2)CCC3=O)c(OC(=O)CCSC)c1OC
InChIInChI=1S/C21H22O5S/c1-24-18-9-7-16(14-4-6-15-13(12-14)5-8-17(15)22)20(21(18)25-2)26-19(23)10-11-27-3/h4,6-7,9,12H,5,8,10-11H2,1-3H3
InChIKeyRUHJFBVJGRIDTB-UHFFFAOYSA-N
XLogP4.16
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenyl] 3-methylsulfanylpropanoate?
The IUPAC name of [2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenyl] 3-methylsulfanylpropanoate (CID 89420990) is [2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenyl] 3-methylsulfanylpropanoate.
What is the SMILES notation for [2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenyl] 3-methylsulfanylpropanoate?
The canonical SMILES for [2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenyl] 3-methylsulfanylpropanoate is COc1ccc(-c2ccc3c(c2)CCC3=O)c(OC(=O)CCSC)c1OC.
What is the InChIKey of [2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenyl] 3-methylsulfanylpropanoate?
The InChIKey is RUHJFBVJGRIDTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O5S/c1-24-18-9-7-16(14-4-6-15-13(12-14)5-8-17(15)22)20(21(18)25-2)26-19(23)10-11-27-3/h4,6-7,9,12H,5,8,10-11H2,1-3H3.
What are the key properties of [2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenyl] 3-methylsulfanylpropanoate?
[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenyl] 3-methylsulfanylpropanoate has a molecular weight of 386.47 g/mol, XLogP of 4.16, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenyl] 3-methylsulfanylpropanoate is sourced from PubChem (CID 89420990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).