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

C15H24O3 — CID 71098684

IUPAC2-[(1R,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl acetate
SMILESCC(=O)OCC(C)[C@H]1CC[C@H]2C(=O)CCC[C@]12C
InChIInChI=1S/C15H24O3/c1-10(9-18-11(2)16)12-6-7-13-14(17)5-4-8-15(12,13)3/h10,12-13H,4-9H2,1-3H3/t10?,12-,13+,15-/m1/s1
InChIKeyGMKVTHVOBSXAST-QXTGLRCKSA-N
MW252.35 g/mol
LogP2.97
Rot. Bonds3

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

2-[(1R,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl acetate (PubChem CID 71098684) has the molecular formula C15H24O3 and a molecular weight of 252.35 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]propyl acetate.

Molecular Properties

Compound Name2-[(1R,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl acetate
PubChem CID71098684
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name2-[(1R,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl acetate
SMILESCC(=O)OCC(C)[C@H]1CC[C@H]2C(=O)CCC[C@]12C
InChIInChI=1S/C15H24O3/c1-10(9-18-11(2)16)12-6-7-13-14(17)5-4-8-15(12,13)3/h10,12-13H,4-9H2,1-3H3/t10?,12-,13+,15-/m1/s1
InChIKeyGMKVTHVOBSXAST-QXTGLRCKSA-N
XLogP2.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 52.97
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]propyl acetate with MolForge

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Launch Full Analysis

Related Compounds

(7aR)-1-butan-2-yl-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 58846976
[4-(7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl)-2-[(2-tert-butyl-4-methyl-5-oxo-1,3-dioxolan-4-yl)methyl]pentyl] acetate
CID 20576858
(7aR)-1-[(2R)-4-hydroxy-4-methylpentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 54187948
(1R,3aR,7aR)-1-[(2R,5S)-5,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 68940746
(3aR,7aR)-1-(6,6-dimethylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 59977746
(2S,6R)-6-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-hydroxy-2-methylheptanoic acid
CID 57131204
sodium;(2R)-2-[(1R,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propanal;(2S)-2-[(1R,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propanal;(2R)-2-[(1R,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propan-1-ol;(2S)-2-[(1R,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propan-1-ol;(2S)-2-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propanal;[(2S)-2-[(1R,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl] acetate;(1R,7aR)-1-[(2S)-1-hydroxypropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol;ethane;oxido formate
CID 161384805
2-[(1R,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethyl acetate
CID 143095177
2-(4-acetyloxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl)propyl acetate
CID 21218598
[(2S)-2-[(1R,3aR,7aR)-3a,7a-dimethyl-4-oxo-1,2,3,5,6,7-hexahydroinden-1-yl]propyl] acetate
CID 78357896
ethyl (2S,6R)-6-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-hydroxy-2-methylheptanoate
CID 57064472
methyl (2R,6R)-6-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-hydroxy-2-methylheptanoate
CID 57043078

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]propyl acetate?
The IUPAC name of 2-[(1R,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl acetate (CID 71098684) is 2-[(1R,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl 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]propyl acetate?
The canonical SMILES for 2-[(1R,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl acetate is CC(=O)OCC(C)[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]propyl acetate?
The InChIKey is GMKVTHVOBSXAST-QXTGLRCKSA-N. The full InChI is InChI=1S/C15H24O3/c1-10(9-18-11(2)16)12-6-7-13-14(17)5-4-8-15(12,13)3/h10,12-13H,4-9H2,1-3H3/t10?,12-,13+,15-/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]propyl acetate?
2-[(1R,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl acetate has a molecular weight of 252.35 g/mol, XLogP of 2.97, 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]propyl acetate is sourced from PubChem (CID 71098684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).