methyl (4R,5R)-4,5-dimethyl-3-oxo-2,5,6,7-tetrahydro-1H-indene-4-carboxylate

C13H18O3 — CID 134970213

IUPACmethyl (4R,5R)-4,5-dimethyl-3-oxo-2,5,6,7-tetrahydro-1H-indene-4-carboxylate
SMILESCOC(=O)[C@@]1(C)C2=C(CCC2=O)CC[C@H]1C
InChIInChI=1S/C13H18O3/c1-8-4-5-9-6-7-10(14)11(9)13(8,2)12(15)16-3/h8H,4-7H2,1-3H3/t8-,13-/m1/s1
InChIKeyJKGVFHLTKBQZGY-AMIZOPFISA-N
MW222.28 g/mol
LogP2.26
Rot. Bonds1

About methyl (4R,5R)-4,5-dimethyl-3-oxo-2,5,6,7-tetrahydro-1H-indene-4-carboxylate

methyl (4R,5R)-4,5-dimethyl-3-oxo-2,5,6,7-tetrahydro-1H-indene-4-carboxylate (PubChem CID 134970213) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is methyl (4R,5R)-4,5-dimethyl-3-oxo-2,5,6,7-tetrahydro-1H-indene-4-carboxylate.

Molecular Properties

Compound Namemethyl (4R,5R)-4,5-dimethyl-3-oxo-2,5,6,7-tetrahydro-1H-indene-4-carboxylate
PubChem CID134970213
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Namemethyl (4R,5R)-4,5-dimethyl-3-oxo-2,5,6,7-tetrahydro-1H-indene-4-carboxylate
SMILESCOC(=O)[C@@]1(C)C2=C(CCC2=O)CC[C@H]1C
InChIInChI=1S/C13H18O3/c1-8-4-5-9-6-7-10(14)11(9)13(8,2)12(15)16-3/h8H,4-7H2,1-3H3/t8-,13-/m1/s1
InChIKeyJKGVFHLTKBQZGY-AMIZOPFISA-N
XLogP2.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (4R,5R)-4,5-dimethyl-3-oxo-2,5,6,7-tetrahydro-1H-indene-4-carboxylate?
The IUPAC name of methyl (4R,5R)-4,5-dimethyl-3-oxo-2,5,6,7-tetrahydro-1H-indene-4-carboxylate (CID 134970213) is methyl (4R,5R)-4,5-dimethyl-3-oxo-2,5,6,7-tetrahydro-1H-indene-4-carboxylate.
What is the SMILES notation for methyl (4R,5R)-4,5-dimethyl-3-oxo-2,5,6,7-tetrahydro-1H-indene-4-carboxylate?
The canonical SMILES for methyl (4R,5R)-4,5-dimethyl-3-oxo-2,5,6,7-tetrahydro-1H-indene-4-carboxylate is COC(=O)[C@@]1(C)C2=C(CCC2=O)CC[C@H]1C.
What is the InChIKey of methyl (4R,5R)-4,5-dimethyl-3-oxo-2,5,6,7-tetrahydro-1H-indene-4-carboxylate?
The InChIKey is JKGVFHLTKBQZGY-AMIZOPFISA-N. The full InChI is InChI=1S/C13H18O3/c1-8-4-5-9-6-7-10(14)11(9)13(8,2)12(15)16-3/h8H,4-7H2,1-3H3/t8-,13-/m1/s1.
What are the key properties of methyl (4R,5R)-4,5-dimethyl-3-oxo-2,5,6,7-tetrahydro-1H-indene-4-carboxylate?
methyl (4R,5R)-4,5-dimethyl-3-oxo-2,5,6,7-tetrahydro-1H-indene-4-carboxylate has a molecular weight of 222.28 g/mol, XLogP of 2.26, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,5R)-4,5-dimethyl-3-oxo-2,5,6,7-tetrahydro-1H-indene-4-carboxylate is sourced from PubChem (CID 134970213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).