methyl 5-methoxy-2-methyl-7-oxo-2,3,4,7a-tetrahydro-1H-indene-3a-carboxylate

C13H18O4 — CID 67920232

IUPACmethyl 5-methoxy-2-methyl-7-oxo-2,3,4,7a-tetrahydro-1H-indene-3a-carboxylate
SMILESCOC(=O)C12CC(OC)=CC(=O)C1CC(C)C2
InChIInChI=1S/C13H18O4/c1-8-4-10-11(14)5-9(16-2)7-13(10,6-8)12(15)17-3/h5,8,10H,4,6-7H2,1-3H3
InChIKeyHJEKWKODPXGPPT-UHFFFAOYSA-N
MW238.28 g/mol
LogP1.70
Rot. Bonds2

About methyl 5-methoxy-2-methyl-7-oxo-2,3,4,7a-tetrahydro-1H-indene-3a-carboxylate

methyl 5-methoxy-2-methyl-7-oxo-2,3,4,7a-tetrahydro-1H-indene-3a-carboxylate (PubChem CID 67920232) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is methyl 5-methoxy-2-methyl-7-oxo-2,3,4,7a-tetrahydro-1H-indene-3a-carboxylate.

Molecular Properties

Compound Namemethyl 5-methoxy-2-methyl-7-oxo-2,3,4,7a-tetrahydro-1H-indene-3a-carboxylate
PubChem CID67920232
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Namemethyl 5-methoxy-2-methyl-7-oxo-2,3,4,7a-tetrahydro-1H-indene-3a-carboxylate
SMILESCOC(=O)C12CC(OC)=CC(=O)C1CC(C)C2
InChIInChI=1S/C13H18O4/c1-8-4-10-11(14)5-9(16-2)7-13(10,6-8)12(15)17-3/h5,8,10H,4,6-7H2,1-3H3
InChIKeyHJEKWKODPXGPPT-UHFFFAOYSA-N
XLogP1.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-methoxy-2-methyl-7-oxo-2,3,4,7a-tetrahydro-1H-indene-3a-carboxylate?
The IUPAC name of methyl 5-methoxy-2-methyl-7-oxo-2,3,4,7a-tetrahydro-1H-indene-3a-carboxylate (CID 67920232) is methyl 5-methoxy-2-methyl-7-oxo-2,3,4,7a-tetrahydro-1H-indene-3a-carboxylate.
What is the SMILES notation for methyl 5-methoxy-2-methyl-7-oxo-2,3,4,7a-tetrahydro-1H-indene-3a-carboxylate?
The canonical SMILES for methyl 5-methoxy-2-methyl-7-oxo-2,3,4,7a-tetrahydro-1H-indene-3a-carboxylate is COC(=O)C12CC(OC)=CC(=O)C1CC(C)C2.
What is the InChIKey of methyl 5-methoxy-2-methyl-7-oxo-2,3,4,7a-tetrahydro-1H-indene-3a-carboxylate?
The InChIKey is HJEKWKODPXGPPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-8-4-10-11(14)5-9(16-2)7-13(10,6-8)12(15)17-3/h5,8,10H,4,6-7H2,1-3H3.
What are the key properties of methyl 5-methoxy-2-methyl-7-oxo-2,3,4,7a-tetrahydro-1H-indene-3a-carboxylate?
methyl 5-methoxy-2-methyl-7-oxo-2,3,4,7a-tetrahydro-1H-indene-3a-carboxylate has a molecular weight of 238.28 g/mol, XLogP of 1.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methoxy-2-methyl-7-oxo-2,3,4,7a-tetrahydro-1H-indene-3a-carboxylate is sourced from PubChem (CID 67920232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).