methyl 2-[(4R,5R,6S)-4,5,6-trimethyl-3-oxo-2,5,6,7-tetrahydro-1H-inden-4-yl]acetate

C15H22O3 — CID 164889800

IUPACmethyl 2-[(4R,5R,6S)-4,5,6-trimethyl-3-oxo-2,5,6,7-tetrahydro-1H-inden-4-yl]acetate
SMILESCOC(=O)C[C@@]1(C)C2=C(CCC2=O)C[C@H](C)[C@H]1C
InChIInChI=1S/C15H22O3/c1-9-7-11-5-6-12(16)14(11)15(3,10(9)2)8-13(17)18-4/h9-10H,5-8H2,1-4H3/t9-,10+,15+/m0/s1
InChIKeyCXULMEQGQJTSKA-FEUHOPSXSA-N
MW250.34 g/mol
LogP2.89
Rot. Bonds2

About methyl 2-[(4R,5R,6S)-4,5,6-trimethyl-3-oxo-2,5,6,7-tetrahydro-1H-inden-4-yl]acetate

methyl 2-[(4R,5R,6S)-4,5,6-trimethyl-3-oxo-2,5,6,7-tetrahydro-1H-inden-4-yl]acetate (PubChem CID 164889800) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is methyl 2-[(4R,5R,6S)-4,5,6-trimethyl-3-oxo-2,5,6,7-tetrahydro-1H-inden-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(4R,5R,6S)-4,5,6-trimethyl-3-oxo-2,5,6,7-tetrahydro-1H-inden-4-yl]acetate
PubChem CID164889800
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Namemethyl 2-[(4R,5R,6S)-4,5,6-trimethyl-3-oxo-2,5,6,7-tetrahydro-1H-inden-4-yl]acetate
SMILESCOC(=O)C[C@@]1(C)C2=C(CCC2=O)C[C@H](C)[C@H]1C
InChIInChI=1S/C15H22O3/c1-9-7-11-5-6-12(16)14(11)15(3,10(9)2)8-13(17)18-4/h9-10H,5-8H2,1-4H3/t9-,10+,15+/m0/s1
InChIKeyCXULMEQGQJTSKA-FEUHOPSXSA-N
XLogP2.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 2-[(4R,5R,6S)-4,5,6-trimethyl-3-oxo-2,5,6,7-tetrahydro-1H-inden-4-yl]acetate 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

Methyl 2-methyl-4-oxo-6-pentylcyclohex-2-ene-1-carboxylate
CID 4420786
7,7-Dimethyl-1,4-dioxo-2,3,4,5,6,7-hexahydro-1H-indene-2-carboxylic acid methyl ester
CID 616817
Ethyl 2,3-dimethyl-4-oxo-2-cyclohexene-1-carboxylate
CID 13445702
4-Carbethoxy-2-ethyl-3-methyl-2-cyclohexen-1-one
CID 100071
dimethyl 3-methyl-4-oxo-5,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate
CID 11230893
methyl (4R,5R)-4,5-dimethyl-3-oxo-2,5,6,7-tetrahydro-1H-indene-4-carboxylate
CID 134970213
2-Cyclohexene-1-propanoic acid, 2,6,6-trimethyl-4-oxo-, methyl ester
CID 10751618
Ethyl 7-methyl-9-oxospiro[4.5]dec-7-ene-6-carboxylate
CID 68724534
methyl (3aR,7aR)-1-methyl-6-oxo-4,5,7,7a-tetrahydro-3H-indene-3a-carboxylate
CID 9990629
methyl (3aR,4R,7aR)-6-acetyl-7-(2-methylpropyl)-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylate
CID 102400433
2,3,4,5,6,7-Hexahydro-2-(2'-carboxyethyl)-7-methyl-indene-1,4-dione
CID 129707331
methyl (3aR,7aR)-7a-ethyl-1-methyl-6-oxo-3,4,5,7-tetrahydroindene-3a-carboxylate
CID 134922517

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4R,5R,6S)-4,5,6-trimethyl-3-oxo-2,5,6,7-tetrahydro-1H-inden-4-yl]acetate?
The IUPAC name of methyl 2-[(4R,5R,6S)-4,5,6-trimethyl-3-oxo-2,5,6,7-tetrahydro-1H-inden-4-yl]acetate (CID 164889800) is methyl 2-[(4R,5R,6S)-4,5,6-trimethyl-3-oxo-2,5,6,7-tetrahydro-1H-inden-4-yl]acetate.
What is the SMILES notation for methyl 2-[(4R,5R,6S)-4,5,6-trimethyl-3-oxo-2,5,6,7-tetrahydro-1H-inden-4-yl]acetate?
The canonical SMILES for methyl 2-[(4R,5R,6S)-4,5,6-trimethyl-3-oxo-2,5,6,7-tetrahydro-1H-inden-4-yl]acetate is COC(=O)C[C@@]1(C)C2=C(CCC2=O)C[C@H](C)[C@H]1C.
What is the InChIKey of methyl 2-[(4R,5R,6S)-4,5,6-trimethyl-3-oxo-2,5,6,7-tetrahydro-1H-inden-4-yl]acetate?
The InChIKey is CXULMEQGQJTSKA-FEUHOPSXSA-N. The full InChI is InChI=1S/C15H22O3/c1-9-7-11-5-6-12(16)14(11)15(3,10(9)2)8-13(17)18-4/h9-10H,5-8H2,1-4H3/t9-,10+,15+/m0/s1.
What are the key properties of methyl 2-[(4R,5R,6S)-4,5,6-trimethyl-3-oxo-2,5,6,7-tetrahydro-1H-inden-4-yl]acetate?
methyl 2-[(4R,5R,6S)-4,5,6-trimethyl-3-oxo-2,5,6,7-tetrahydro-1H-inden-4-yl]acetate has a molecular weight of 250.34 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4R,5R,6S)-4,5,6-trimethyl-3-oxo-2,5,6,7-tetrahydro-1H-inden-4-yl]acetate is sourced from PubChem (CID 164889800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).