[(1R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl] 2,2-dimethylpropanoate

C15H22O3 — CID 11736817

IUPAC[(1R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)O[C@@H]1CCC2=CC(=O)CC[C@]21C
InChIInChI=1S/C15H22O3/c1-14(2,3)13(17)18-12-6-5-10-9-11(16)7-8-15(10,12)4/h9,12H,5-8H2,1-4H3/t12-,15-/m1/s1
InChIKeyAARYKEMWLQUMCO-IUODEOHRSA-N
MW250.34 g/mol
LogP3.03
Rot. Bonds1

About [(1R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl] 2,2-dimethylpropanoate

[(1R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl] 2,2-dimethylpropanoate (PubChem CID 11736817) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is [(1R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(1R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl] 2,2-dimethylpropanoate
PubChem CID11736817
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name[(1R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)O[C@@H]1CCC2=CC(=O)CC[C@]21C
InChIInChI=1S/C15H22O3/c1-14(2,3)13(17)18-12-6-5-10-9-11(16)7-8-15(10,12)4/h9,12H,5-8H2,1-4H3/t12-,15-/m1/s1
InChIKeyAARYKEMWLQUMCO-IUODEOHRSA-N
XLogP3.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(1R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl] 2,2-dimethylpropanoate with MolForge

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Related Compounds

Clavirolide B
CID 23426977
Clavirolide D
CID 23426979
Clavulactone
CID 44567097
ethyl 6-oxo-2,3,4,5-tetrahydro-1H-indene-3a-carboxylate
CID 278206
8-Acetoxy-4-acoren-3-one
CID 85288994
2-Acetoxyacorenone
CID 10850234
[(1S,8aS)-8a-methyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-1-yl] acetate
CID 2752855
[(2S,4R,5R,6S,7R)-7-acetyloxy-6,10-dimethyl-8-oxo-2-prop-1-en-2-ylspiro[4.5]dec-9-en-4-yl] 2-methylpropanoate
CID 46850441
(7-Acetyloxy-6,10-dimethyl-8-oxo-2-prop-1-en-2-ylspiro[4.5]dec-9-en-4-yl) 2-methylpropanoate
CID 75232135
(1S,3R,7Z,10S,17S)-3,7,10,14-tetramethyl-16-oxatricyclo[8.6.1.013,17]heptadeca-7,13-diene-5,15-dione
CID 101372774
(1S,3R,6Z,10S,17S)-3,7,10,14-tetramethyl-16-oxatricyclo[8.6.1.013,17]heptadeca-6,13-diene-5,15-dione
CID 101372776
(1R,3S,6E,10R,17S)-3,7,10,14-tetramethyl-16-oxatricyclo[8.6.1.013,17]heptadeca-6,13-diene-5,15-dione
CID 166633932

Frequently Asked Questions

What is the IUPAC name of [(1R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(1R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl] 2,2-dimethylpropanoate (CID 11736817) is [(1R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(1R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(1R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)O[C@@H]1CCC2=CC(=O)CC[C@]21C.
What is the InChIKey of [(1R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl] 2,2-dimethylpropanoate?
The InChIKey is AARYKEMWLQUMCO-IUODEOHRSA-N. The full InChI is InChI=1S/C15H22O3/c1-14(2,3)13(17)18-12-6-5-10-9-11(16)7-8-15(10,12)4/h9,12H,5-8H2,1-4H3/t12-,15-/m1/s1.
What are the key properties of [(1R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl] 2,2-dimethylpropanoate?
[(1R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl] 2,2-dimethylpropanoate has a molecular weight of 250.34 g/mol, XLogP of 3.03, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 11736817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).