(1R,7aR)-7a-ethyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one

C15H24O2 — CID 22791076

IUPAC(1R,7aR)-7a-ethyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one
SMILESCC[C@@]12CCC(=O)C=C1CC[C@H]2OC(C)(C)C
InChIInChI=1S/C15H24O2/c1-5-15-9-8-12(16)10-11(15)6-7-13(15)17-14(2,3)4/h10,13H,5-9H2,1-4H3/t13-,15-/m1/s1
InChIKeyAVNSYFDRKQWCQK-UKRRQHHQSA-N
MW236.35 g/mol
LogP3.65
Rot. Bonds2

About (1R,7aR)-7a-ethyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one

(1R,7aR)-7a-ethyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one (PubChem CID 22791076) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is (1R,7aR)-7a-ethyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one.

Molecular Properties

Compound Name(1R,7aR)-7a-ethyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one
PubChem CID22791076
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name(1R,7aR)-7a-ethyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one
SMILESCC[C@@]12CCC(=O)C=C1CC[C@H]2OC(C)(C)C
InChIInChI=1S/C15H24O2/c1-5-15-9-8-12(16)10-11(15)6-7-13(15)17-14(2,3)4/h10,13H,5-9H2,1-4H3/t13-,15-/m1/s1
InChIKeyAVNSYFDRKQWCQK-UKRRQHHQSA-N
XLogP3.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1R,7aR)-7a-ethyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one 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

CID 10040623
CID 10040623
rel-(4aR,5R)-5-(1,1-Dimethylethoxy)-4,4a,5,6,7,8-hexahydro-4a-methyl-2(3H)-naphthalenone
CID 6543862
Claenone
CID 5459116
(7'aS)-7'a-methylspiro[1,3-dioxolane-2,1'-2,3,6,7-tetrahydroindene]-5'-one
CID 11052846
rel-(1R,7aR)-1-(1,1-Dimethylethoxy)-1,2,3,6,7,7a-hexahydro-7a-methyl-5H-inden-5-one
CID 11127889
(1S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one
CID 11543713
(1R,7aR)-1-Hydroxy-7a-methyl-1,2,3,6,7,7a-hexahydro-5H-inden-5-one
CID 13033865
1-Hydroxy-7a-methyl-1,2,3,6,7,7a-hexahydro-inden-5-one
CID 13033868
(1S,7aS)-1-(methoxymethoxy)-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one
CID 42605198
5H-Inden-5-one,1-dimethylethoxy)-1,2,3,6,7,7a-hexahydro-7a-methyl-, trans-
CID 317810
(7'aR)-7'a-methylspiro[1,3-dioxolane-2,1'-2,3,6,7-tetrahydroindene]-5'-one
CID 10750873
7'a-Methylspiro[1,3-dioxolane-2,1'-2,3,6,7-tetrahydroindene]-5'-one
CID 13033857

Frequently Asked Questions

What is the IUPAC name of (1R,7aR)-7a-ethyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one?
The IUPAC name of (1R,7aR)-7a-ethyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one (CID 22791076) is (1R,7aR)-7a-ethyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one.
What is the SMILES notation for (1R,7aR)-7a-ethyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one?
The canonical SMILES for (1R,7aR)-7a-ethyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one is CC[C@@]12CCC(=O)C=C1CC[C@H]2OC(C)(C)C.
What is the InChIKey of (1R,7aR)-7a-ethyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one?
The InChIKey is AVNSYFDRKQWCQK-UKRRQHHQSA-N. The full InChI is InChI=1S/C15H24O2/c1-5-15-9-8-12(16)10-11(15)6-7-13(15)17-14(2,3)4/h10,13H,5-9H2,1-4H3/t13-,15-/m1/s1.
What are the key properties of (1R,7aR)-7a-ethyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one?
(1R,7aR)-7a-ethyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one has a molecular weight of 236.35 g/mol, XLogP of 3.65, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7aR)-7a-ethyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one is sourced from PubChem (CID 22791076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).