(1S,3S,6R)-3,7,7-trimethylbicyclo[4.2.0]octan-2-one

C11H18O — CID 131057170

IUPAC(1S,3S,6R)-3,7,7-trimethylbicyclo[4.2.0]octan-2-one
SMILESC[C@H]1CC[C@@H]2[C@H](CC2(C)C)C1=O
InChIInChI=1S/C11H18O/c1-7-4-5-9-8(10(7)12)6-11(9,2)3/h7-9H,4-6H2,1-3H3/t7-,8-,9+/m0/s1
InChIKeyZDZMEHBYOMURSO-XHNCKOQMSA-N
MW166.26 g/mol
LogP2.65
Rot. Bonds

About (1S,3S,6R)-3,7,7-trimethylbicyclo[4.2.0]octan-2-one

(1S,3S,6R)-3,7,7-trimethylbicyclo[4.2.0]octan-2-one (PubChem CID 131057170) has the molecular formula C11H18O and a molecular weight of 166.26 g/mol. Its IUPAC name is (1S,3S,6R)-3,7,7-trimethylbicyclo[4.2.0]octan-2-one.

Molecular Properties

Compound Name(1S,3S,6R)-3,7,7-trimethylbicyclo[4.2.0]octan-2-one
PubChem CID131057170
Molecular FormulaC11H18O
Molecular Weight166.26 g/mol
Exact Mass166.14
IUPAC Name(1S,3S,6R)-3,7,7-trimethylbicyclo[4.2.0]octan-2-one
SMILESC[C@H]1CC[C@@H]2[C@H](CC2(C)C)C1=O
InChIInChI=1S/C11H18O/c1-7-4-5-9-8(10(7)12)6-11(9,2)3/h7-9H,4-6H2,1-3H3/t7-,8-,9+/m0/s1
InChIKeyZDZMEHBYOMURSO-XHNCKOQMSA-N
XLogP2.65
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.26
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

10,10-dimethylbicyclo[7.2.0]undecan-2-one
CID 91392358
2,5-dimethyl-3,3a,5,6,7,7a-hexahydro-2H-indene-1,4-dione
CID 71328693
(2R,4aR,4bS,7R,8aR,10aS)-7-hydroxy-2,4b-dimethyl-2,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-one
CID 125028542
(1R,3R,7R,10R)-3,7,11,11-tetramethylbicyclo[8.1.0]undecane-2,6-dione
CID 7103251
(1R,4S,6S)-4,12,12-trimethyltricyclo[8.2.0.04,6]dodecan-9-one
CID 90336150
6,10,10-trimethylbicyclo[7.2.0]undec-5-en-2-one
CID 4033896
(4aS,6S,9aR)-1,6,9,9-tetramethyl-4,4a,6,7,8,9a-hexahydro-3H-benzo[7]annulen-5-one
CID 102242688
(1S,6S,9R)-6,10,10-trimethyl-2-methylidenebicyclo[7.2.0]undecan-5-ol
CID 122525723
4,12,12-trimethyl-9-methylidenetricyclo[8.2.0.04,6]dodecan-5-one
CID 14697674
1-[(1R,4S,8S)-10,10-dimethyl-7-methylidene-4-bicyclo[6.2.0]decanyl]ethanone
CID 121415673
5-hydroxy-10,10-dimethyl-6-methylidenebicyclo[7.2.0]undecan-2-one
CID 3860435
(4aS,6R,9aR)-2,6,9,9-tetramethyl-4,4a,6,7,8,9a-hexahydro-3H-benzo[7]annulen-5-one
CID 11053192

Frequently Asked Questions

What is the IUPAC name of (1S,3S,6R)-3,7,7-trimethylbicyclo[4.2.0]octan-2-one?
The IUPAC name of (1S,3S,6R)-3,7,7-trimethylbicyclo[4.2.0]octan-2-one (CID 131057170) is (1S,3S,6R)-3,7,7-trimethylbicyclo[4.2.0]octan-2-one.
What is the SMILES notation for (1S,3S,6R)-3,7,7-trimethylbicyclo[4.2.0]octan-2-one?
The canonical SMILES for (1S,3S,6R)-3,7,7-trimethylbicyclo[4.2.0]octan-2-one is C[C@H]1CC[C@@H]2[C@H](CC2(C)C)C1=O.
What is the InChIKey of (1S,3S,6R)-3,7,7-trimethylbicyclo[4.2.0]octan-2-one?
The InChIKey is ZDZMEHBYOMURSO-XHNCKOQMSA-N. The full InChI is InChI=1S/C11H18O/c1-7-4-5-9-8(10(7)12)6-11(9,2)3/h7-9H,4-6H2,1-3H3/t7-,8-,9+/m0/s1.
What are the key properties of (1S,3S,6R)-3,7,7-trimethylbicyclo[4.2.0]octan-2-one?
(1S,3S,6R)-3,7,7-trimethylbicyclo[4.2.0]octan-2-one has a molecular weight of 166.26 g/mol, XLogP of 2.65, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,6R)-3,7,7-trimethylbicyclo[4.2.0]octan-2-one is sourced from PubChem (CID 131057170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).