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

C14H20O3 — CID 164889856

IUPACmethyl (4R,5R,6S)-4,5,6-trimethyl-3-oxo-2,5,6,7-tetrahydro-1H-indene-4-carboxylate
SMILESCOC(=O)[C@@]1(C)C2=C(CCC2=O)C[C@H](C)[C@H]1C
InChIInChI=1S/C14H20O3/c1-8-7-10-5-6-11(15)12(10)14(3,9(8)2)13(16)17-4/h8-9H,5-7H2,1-4H3/t8-,9+,14+/m0/s1
InChIKeyAFOGMKWLZDQCBW-ATEUNZGCSA-N
MW236.31 g/mol
LogP2.50
Rot. Bonds1

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

methyl (4R,5R,6S)-4,5,6-trimethyl-3-oxo-2,5,6,7-tetrahydro-1H-indene-4-carboxylate (PubChem CID 164889856) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is methyl (4R,5R,6S)-4,5,6-trimethyl-3-oxo-2,5,6,7-tetrahydro-1H-indene-4-carboxylate.

Molecular Properties

Compound Namemethyl (4R,5R,6S)-4,5,6-trimethyl-3-oxo-2,5,6,7-tetrahydro-1H-indene-4-carboxylate
PubChem CID164889856
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Namemethyl (4R,5R,6S)-4,5,6-trimethyl-3-oxo-2,5,6,7-tetrahydro-1H-indene-4-carboxylate
SMILESCOC(=O)[C@@]1(C)C2=C(CCC2=O)C[C@H](C)[C@H]1C
InChIInChI=1S/C14H20O3/c1-8-7-10-5-6-11(15)12(10)14(3,9(8)2)13(16)17-4/h8-9H,5-7H2,1-4H3/t8-,9+,14+/m0/s1
InChIKeyAFOGMKWLZDQCBW-ATEUNZGCSA-N
XLogP2.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (4R,5R,6S)-4,5,6-trimethyl-3-oxo-2,5,6,7-tetrahydro-1H-indene-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1H-Indene-2-acetic acid, 2,3,4,5,6,7-hexahydro-7,7-dimethyl-1,4-dioxo-
CID 616835
2-[(1R,3aR,7aS)-1,3a,4,7a-tetramethyl-6-oxo-1,2,3,7-tetrahydroinden-5-yl]acetic acid
CID 166634390
(3S,5R)-5-((4R,5R)-4,5-dimethyl-3-oxo-2,3,4,5,6,7-hexahydro-1H-inden-4-yl)-3-methyl-3-vinyldihydrofuran-2(3H)-one
CID 14020749
(6R,7R)-7-(2-diazoacetyl)-6,7-dimethyl-2,3,4,5,6,7-hexahydro-1H-inden-1-one
CID 94037621
methyl (4R,5R)-4,5-dimethyl-3-oxo-2,5,6,7-tetrahydro-1H-indene-4-carboxylate
CID 134970213
methyl (4S)-6-oxo-1,2,3,3a,4,5-hexahydroindene-4-carboxylate
CID 359547
Methyl 2-(4-methyl-2-oxocyclohex-3-en-1-yl)propanoate
CID 13946048
methyl (3aR,7aS)-5,6-dimethyl-1-oxo-7,7a-dihydro-4H-indene-3a-carboxylate
CID 11572081
methyl (3aR,9aS)-1-oxo-5,6,7,8,9,9a-hexahydro-4H-cyclopenta[b]naphthalene-3a-carboxylate
CID 11715739
3,3a,4,5,6,7-Hexahydro-inden-2-on-3a-carbonsaureethylester
CID 13758944
methyl (4R,6R)-6-methoxy-2,3,4,5,6,7-hexahydro-1H-indene-4-carboxylate
CID 14113173
Methyl 2-(3,4-diethyl-2-oxocyclopent-3-en-1-yl)acetate
CID 14199208

Frequently Asked Questions

What is the IUPAC name of methyl (4R,5R,6S)-4,5,6-trimethyl-3-oxo-2,5,6,7-tetrahydro-1H-indene-4-carboxylate?
The IUPAC name of methyl (4R,5R,6S)-4,5,6-trimethyl-3-oxo-2,5,6,7-tetrahydro-1H-indene-4-carboxylate (CID 164889856) is methyl (4R,5R,6S)-4,5,6-trimethyl-3-oxo-2,5,6,7-tetrahydro-1H-indene-4-carboxylate.
What is the SMILES notation for methyl (4R,5R,6S)-4,5,6-trimethyl-3-oxo-2,5,6,7-tetrahydro-1H-indene-4-carboxylate?
The canonical SMILES for methyl (4R,5R,6S)-4,5,6-trimethyl-3-oxo-2,5,6,7-tetrahydro-1H-indene-4-carboxylate is COC(=O)[C@@]1(C)C2=C(CCC2=O)C[C@H](C)[C@H]1C.
What is the InChIKey of methyl (4R,5R,6S)-4,5,6-trimethyl-3-oxo-2,5,6,7-tetrahydro-1H-indene-4-carboxylate?
The InChIKey is AFOGMKWLZDQCBW-ATEUNZGCSA-N. The full InChI is InChI=1S/C14H20O3/c1-8-7-10-5-6-11(15)12(10)14(3,9(8)2)13(16)17-4/h8-9H,5-7H2,1-4H3/t8-,9+,14+/m0/s1.
What are the key properties of methyl (4R,5R,6S)-4,5,6-trimethyl-3-oxo-2,5,6,7-tetrahydro-1H-indene-4-carboxylate?
methyl (4R,5R,6S)-4,5,6-trimethyl-3-oxo-2,5,6,7-tetrahydro-1H-indene-4-carboxylate has a molecular weight of 236.31 g/mol, XLogP of 2.50, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,5R,6S)-4,5,6-trimethyl-3-oxo-2,5,6,7-tetrahydro-1H-indene-4-carboxylate is sourced from PubChem (CID 164889856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).