(7aS)-4,7a-dimethyl-5-(2-methylbutan-2-yl)-3,3a,4,5,6,7-hexahydro-2H-inden-1-one

C16H28O — CID 155461129

IUPAC(7aS)-4,7a-dimethyl-5-(2-methylbutan-2-yl)-3,3a,4,5,6,7-hexahydro-2H-inden-1-one
SMILESCCC(C)(C)C1CC[C@]2(C)C(=O)CCC2C1C
InChIInChI=1S/C16H28O/c1-6-15(3,4)12-9-10-16(5)13(11(12)2)7-8-14(16)17/h11-13H,6-10H2,1-5H3/t11?,12?,13?,16-/m0/s1
InChIKeyRWVTYUSENJWLHS-NPQGJGQUSA-N
MW236.40 g/mol
LogP4.45
Rot. Bonds2

About (7aS)-4,7a-dimethyl-5-(2-methylbutan-2-yl)-3,3a,4,5,6,7-hexahydro-2H-inden-1-one

(7aS)-4,7a-dimethyl-5-(2-methylbutan-2-yl)-3,3a,4,5,6,7-hexahydro-2H-inden-1-one (PubChem CID 155461129) has the molecular formula C16H28O and a molecular weight of 236.40 g/mol. Its IUPAC name is (7aS)-4,7a-dimethyl-5-(2-methylbutan-2-yl)-3,3a,4,5,6,7-hexahydro-2H-inden-1-one.

Molecular Properties

Compound Name(7aS)-4,7a-dimethyl-5-(2-methylbutan-2-yl)-3,3a,4,5,6,7-hexahydro-2H-inden-1-one
PubChem CID155461129
Molecular FormulaC16H28O
Molecular Weight236.40 g/mol
Exact Mass236.21
IUPAC Name(7aS)-4,7a-dimethyl-5-(2-methylbutan-2-yl)-3,3a,4,5,6,7-hexahydro-2H-inden-1-one
SMILESCCC(C)(C)C1CC[C@]2(C)C(=O)CCC2C1C
InChIInChI=1S/C16H28O/c1-6-15(3,4)12-9-10-16(5)13(11(12)2)7-8-14(16)17/h11-13H,6-10H2,1-5H3/t11?,12?,13?,16-/m0/s1
InChIKeyRWVTYUSENJWLHS-NPQGJGQUSA-N
XLogP4.45
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.40
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (7aS)-4,7a-dimethyl-5-(2-methylbutan-2-yl)-3,3a,4,5,6,7-hexahydro-2H-inden-1-one with MolForge

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Related Compounds

5-hydroxy-7a-methyl-4-propyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one
CID 138564515
5-hydroxy-4-(2-hydroxyethyl)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one
CID 145417396
(4aS,5S,8aS)-6-methoxy-5,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one
CID 10878433
(1R,5S,6R,7S)-6-methyltricyclo[5.3.0.01,5]decan-2-one
CID 130891455
(4S,8R,9S,10R,13S,14S)-10,13-dimethyl-4-propyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 11141567
(2E,5S,8aS)-6-hydroxy-5,8a-dimethyl-2-propylidene-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one
CID 149162667
(8R,9S,10R,13S,14S)-6-ethyl-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 21125678
2-(2,2-dimethylpropylidene)-10,13-dimethyl-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
CID 91350932
CID 58356492
CID 58356492
(2R,4aS)-2,4a-dimethyl-2,3,4,6,7,7a-hexahydrocyclopenta[b]pyran-5-one
CID 143295231
(3R,8R,10R,13S,14S)-3,10,13-trimethyl-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-7,17-dione
CID 25154197
(8R,9S,10R,13S,14S)-4-ethyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 101261732

Frequently Asked Questions

What is the IUPAC name of (7aS)-4,7a-dimethyl-5-(2-methylbutan-2-yl)-3,3a,4,5,6,7-hexahydro-2H-inden-1-one?
The IUPAC name of (7aS)-4,7a-dimethyl-5-(2-methylbutan-2-yl)-3,3a,4,5,6,7-hexahydro-2H-inden-1-one (CID 155461129) is (7aS)-4,7a-dimethyl-5-(2-methylbutan-2-yl)-3,3a,4,5,6,7-hexahydro-2H-inden-1-one.
What is the SMILES notation for (7aS)-4,7a-dimethyl-5-(2-methylbutan-2-yl)-3,3a,4,5,6,7-hexahydro-2H-inden-1-one?
The canonical SMILES for (7aS)-4,7a-dimethyl-5-(2-methylbutan-2-yl)-3,3a,4,5,6,7-hexahydro-2H-inden-1-one is CCC(C)(C)C1CC[C@]2(C)C(=O)CCC2C1C.
What is the InChIKey of (7aS)-4,7a-dimethyl-5-(2-methylbutan-2-yl)-3,3a,4,5,6,7-hexahydro-2H-inden-1-one?
The InChIKey is RWVTYUSENJWLHS-NPQGJGQUSA-N. The full InChI is InChI=1S/C16H28O/c1-6-15(3,4)12-9-10-16(5)13(11(12)2)7-8-14(16)17/h11-13H,6-10H2,1-5H3/t11?,12?,13?,16-/m0/s1.
What are the key properties of (7aS)-4,7a-dimethyl-5-(2-methylbutan-2-yl)-3,3a,4,5,6,7-hexahydro-2H-inden-1-one?
(7aS)-4,7a-dimethyl-5-(2-methylbutan-2-yl)-3,3a,4,5,6,7-hexahydro-2H-inden-1-one has a molecular weight of 236.40 g/mol, XLogP of 4.45, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (7aS)-4,7a-dimethyl-5-(2-methylbutan-2-yl)-3,3a,4,5,6,7-hexahydro-2H-inden-1-one is sourced from PubChem (CID 155461129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).