2-[(1R,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethyl acetate

C14H22O3 — CID 143095177

IUPAC2-[(1R,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethyl acetate
SMILESCC(=O)OCC[C@H]1CC[C@H]2C(=O)CCC[C@]12C
InChIInChI=1S/C14H22O3/c1-10(15)17-9-7-11-5-6-12-13(16)4-3-8-14(11,12)2/h11-12H,3-9H2,1-2H3/t11-,12+,14-/m1/s1
InChIKeyIXXWAOWEDZAULZ-MBNYWOFBSA-N
MW238.33 g/mol
LogP2.73
Rot. Bonds3

About 2-[(1R,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethyl acetate

2-[(1R,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethyl acetate (PubChem CID 143095177) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is 2-[(1R,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethyl acetate.

Molecular Properties

Compound Name2-[(1R,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethyl acetate
PubChem CID143095177
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name2-[(1R,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethyl acetate
SMILESCC(=O)OCC[C@H]1CC[C@H]2C(=O)CCC[C@]12C
InChIInChI=1S/C14H22O3/c1-10(15)17-9-7-11-5-6-12-13(16)4-3-8-14(11,12)2/h11-12H,3-9H2,1-2H3/t11-,12+,14-/m1/s1
InChIKeyIXXWAOWEDZAULZ-MBNYWOFBSA-N
XLogP2.73
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[(1R,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethyl 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

(7aR)-1-ethyl-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 148971058
2-[(1R,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl acetate
CID 71098684
1-(5-fluoro-5-methylhexyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 143183578
2-[(1S)-2-oxocyclohexyl]ethyl acetate
CID 20637814
2-(3-hydroxy-13-methyl-1,2,3,4,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethyl acetate
CID 175632206
2-[(8S,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl acetate
CID 57260783
(1S,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-indene-1-carboxylic acid
CID 140980902
7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-indene-1-carboxylic acid
CID 18944466
(3aR,7aR)-1,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 59084008
1,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;ethane
CID 142927693
2-[(6R,10S,13R,17R)-6-ethyl-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl acetate
CID 138655064
[(8R,9R,10R,13S,14S)-10,13-dimethyl-4-oxo-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 57285120

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethyl acetate?
The IUPAC name of 2-[(1R,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethyl acetate (CID 143095177) is 2-[(1R,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethyl acetate.
What is the SMILES notation for 2-[(1R,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethyl acetate?
The canonical SMILES for 2-[(1R,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethyl acetate is CC(=O)OCC[C@H]1CC[C@H]2C(=O)CCC[C@]12C.
What is the InChIKey of 2-[(1R,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethyl acetate?
The InChIKey is IXXWAOWEDZAULZ-MBNYWOFBSA-N. The full InChI is InChI=1S/C14H22O3/c1-10(15)17-9-7-11-5-6-12-13(16)4-3-8-14(11,12)2/h11-12H,3-9H2,1-2H3/t11-,12+,14-/m1/s1.
What are the key properties of 2-[(1R,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethyl acetate?
2-[(1R,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethyl acetate has a molecular weight of 238.33 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethyl acetate is sourced from PubChem (CID 143095177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).