(1S,7aS)-7a-ethyl-4-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one

C16H26O2 — CID 134895564

IUPAC(1S,7aS)-7a-ethyl-4-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one
SMILESCC[C@]12CCC(=O)C(C)=C1CC[C@@H]2OC(C)(C)C
InChIInChI=1S/C16H26O2/c1-6-16-10-9-13(17)11(2)12(16)7-8-14(16)18-15(3,4)5/h14H,6-10H2,1-5H3/t14-,16-/m0/s1
InChIKeyIIZAGBCKILESTI-HOCLYGCPSA-N
MW250.38 g/mol
LogP4.04
Rot. Bonds2

About (1S,7aS)-7a-ethyl-4-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one

(1S,7aS)-7a-ethyl-4-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one (PubChem CID 134895564) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is (1S,7aS)-7a-ethyl-4-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one.

Molecular Properties

Compound Name(1S,7aS)-7a-ethyl-4-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one
PubChem CID134895564
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Name(1S,7aS)-7a-ethyl-4-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one
SMILESCC[C@]12CCC(=O)C(C)=C1CC[C@@H]2OC(C)(C)C
InChIInChI=1S/C16H26O2/c1-6-16-10-9-13(17)11(2)12(16)7-8-14(16)18-15(3,4)5/h14H,6-10H2,1-5H3/t14-,16-/m0/s1
InChIKeyIIZAGBCKILESTI-HOCLYGCPSA-N
XLogP4.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

rel-(1R,7aR)-1-(1,1-Dimethylethoxy)-1,2,3,6,7,7a-hexahydro-7a-methyl-5H-inden-5-one
CID 11127889
5H-Inden-5-one,1-dimethylethoxy)-1,2,3,6,7,7a-hexahydro-7a-methyl-, trans-
CID 317810
(7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl) acetate
CID 13033871
(1S,7aS)-1-(tert-butoxy)-4-{3-[(tert-butyldimethylsilyl)oxy]propyl}-7a-methyl-2,3,5,6,7,7a-hexahydro-1H-inden-5-one
CID 14865508
(1S,7aS)-1-methoxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one
CID 14945505
7-((3,3-dimethyloxiran-2-yl)methyl)-7-methyl-1,2,3,5,6,7-hexahydro-4H-inden-4-one
CID 162786765
methyl (1S,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-5-oxo-2,3,6,7-tetrahydro-1H-indene-4-carboxylate
CID 10923955
(1S,7aS)-4,4,7a-trimethyl-1-[(2-methylpropan-2-yl)oxy]-1,2,6,7-tetrahydroinden-5-one
CID 11747077
4',7a'-dimethyl-2',3',7',7a'-tetrahydrospiro[[1,3]dioxolane-2,1'-inden]-5'(6'H)-one
CID 10059414
(1S,7AS)-1-Hydroxy-4,7A-dimethyl-1,2,3,6,7,7A-hexahydro-5H-inden-5-one
CID 11063005
[(1R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl] 2,2-dimethylpropanoate
CID 11736817
(1R,7aR)-1-(tert-butoxy)-7a-methyl-2,3,5,6,7,7a-hexahydro-1H-inden-5-one
CID 12560820

Frequently Asked Questions

What is the IUPAC name of (1S,7aS)-7a-ethyl-4-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one?
The IUPAC name of (1S,7aS)-7a-ethyl-4-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one (CID 134895564) is (1S,7aS)-7a-ethyl-4-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one.
What is the SMILES notation for (1S,7aS)-7a-ethyl-4-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one?
The canonical SMILES for (1S,7aS)-7a-ethyl-4-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one is CC[C@]12CCC(=O)C(C)=C1CC[C@@H]2OC(C)(C)C.
What is the InChIKey of (1S,7aS)-7a-ethyl-4-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one?
The InChIKey is IIZAGBCKILESTI-HOCLYGCPSA-N. The full InChI is InChI=1S/C16H26O2/c1-6-16-10-9-13(17)11(2)12(16)7-8-14(16)18-15(3,4)5/h14H,6-10H2,1-5H3/t14-,16-/m0/s1.
What are the key properties of (1S,7aS)-7a-ethyl-4-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one?
(1S,7aS)-7a-ethyl-4-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one has a molecular weight of 250.38 g/mol, XLogP of 4.04, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7aS)-7a-ethyl-4-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one is sourced from PubChem (CID 134895564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).