(1S,3aR,7aS)-1-(2,2-dimethylpropoxy)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one

C15H26O2 — CID 70880092

IUPAC(1S,3aR,7aS)-1-(2,2-dimethylpropoxy)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
SMILESCC(C)(C)CO[C@H]1CC[C@H]2C(=O)CCC[C@]12C
InChIInChI=1S/C15H26O2/c1-14(2,3)10-17-13-8-7-11-12(16)6-5-9-15(11,13)4/h11,13H,5-10H2,1-4H3/t11-,13-,15-/m0/s1
InChIKeyQHSULTOHHJHAIA-WHOFXGATSA-N
MW238.37 g/mol
LogP3.59
Rot. Bonds2

About (1S,3aR,7aS)-1-(2,2-dimethylpropoxy)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one

(1S,3aR,7aS)-1-(2,2-dimethylpropoxy)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one (PubChem CID 70880092) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is (1S,3aR,7aS)-1-(2,2-dimethylpropoxy)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one.

Molecular Properties

Compound Name(1S,3aR,7aS)-1-(2,2-dimethylpropoxy)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
PubChem CID70880092
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Name(1S,3aR,7aS)-1-(2,2-dimethylpropoxy)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
SMILESCC(C)(C)CO[C@H]1CC[C@H]2C(=O)CCC[C@]12C
InChIInChI=1S/C15H26O2/c1-14(2,3)10-17-13-8-7-11-12(16)6-5-9-15(11,13)4/h11,13H,5-10H2,1-4H3/t11-,13-,15-/m0/s1
InChIKeyQHSULTOHHJHAIA-WHOFXGATSA-N
XLogP3.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(1S,3aR,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 11369575
(1S)-1-[1-(2-hydroxy-2-methylpropoxy)-2-methylpropan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 67744340
(3aR,7aR)-1,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 59084008
(7aR)-1-ethyl-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 148971058
1,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;ethane
CID 142927693
(3aR,7aR)-1-(6,6-dimethylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 59977746
1-(7,7-dimethyloct-2-en-3-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 90981406
(7aR)-1-[(2R)-4-hydroxy-4-methylpentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 54187948
1-(5-fluoro-5-methylhexyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 143183578
(5S)-4a,5-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one
CID 143298667
7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-indene-1-carboxylic acid
CID 18944466
(1S,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-indene-1-carboxylic acid
CID 140980902

Frequently Asked Questions

What is the IUPAC name of (1S,3aR,7aS)-1-(2,2-dimethylpropoxy)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The IUPAC name of (1S,3aR,7aS)-1-(2,2-dimethylpropoxy)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one (CID 70880092) is (1S,3aR,7aS)-1-(2,2-dimethylpropoxy)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one.
What is the SMILES notation for (1S,3aR,7aS)-1-(2,2-dimethylpropoxy)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The canonical SMILES for (1S,3aR,7aS)-1-(2,2-dimethylpropoxy)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one is CC(C)(C)CO[C@H]1CC[C@H]2C(=O)CCC[C@]12C.
What is the InChIKey of (1S,3aR,7aS)-1-(2,2-dimethylpropoxy)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The InChIKey is QHSULTOHHJHAIA-WHOFXGATSA-N. The full InChI is InChI=1S/C15H26O2/c1-14(2,3)10-17-13-8-7-11-12(16)6-5-9-15(11,13)4/h11,13H,5-10H2,1-4H3/t11-,13-,15-/m0/s1.
What are the key properties of (1S,3aR,7aS)-1-(2,2-dimethylpropoxy)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
(1S,3aR,7aS)-1-(2,2-dimethylpropoxy)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one has a molecular weight of 238.37 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aR,7aS)-1-(2,2-dimethylpropoxy)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one is sourced from PubChem (CID 70880092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).