(1S,4R,5S)-1,4-dimethylbicyclo[3.2.1]octan-3-one

C10H16O — CID 124563688

IUPAC(1S,4R,5S)-1,4-dimethylbicyclo[3.2.1]octan-3-one
SMILESC[C@H]1C(=O)C[C@@]2(C)CC[C@H]1C2
InChIInChI=1S/C10H16O/c1-7-8-3-4-10(2,5-8)6-9(7)11/h7-8H,3-6H2,1-2H3/t7-,8+,10+/m1/s1
InChIKeyJXACUVOVPRSYFX-WEDXCCLWSA-N
MW152.24 g/mol
LogP2.40
Rot. Bonds

About (1S,4R,5S)-1,4-dimethylbicyclo[3.2.1]octan-3-one

(1S,4R,5S)-1,4-dimethylbicyclo[3.2.1]octan-3-one (PubChem CID 124563688) has the molecular formula C10H16O and a molecular weight of 152.24 g/mol. Its IUPAC name is (1S,4R,5S)-1,4-dimethylbicyclo[3.2.1]octan-3-one.

Molecular Properties

Compound Name(1S,4R,5S)-1,4-dimethylbicyclo[3.2.1]octan-3-one
PubChem CID124563688
Molecular FormulaC10H16O
Molecular Weight152.24 g/mol
Exact Mass152.12
IUPAC Name(1S,4R,5S)-1,4-dimethylbicyclo[3.2.1]octan-3-one
SMILESC[C@H]1C(=O)C[C@@]2(C)CC[C@H]1C2
InChIInChI=1S/C10H16O/c1-7-8-3-4-10(2,5-8)6-9(7)11/h7-8H,3-6H2,1-2H3/t7-,8+,10+/m1/s1
InChIKeyJXACUVOVPRSYFX-WEDXCCLWSA-N
XLogP2.40
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.24
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (1S,4R,5S)-1,4-dimethylbicyclo[3.2.1]octan-3-one with MolForge

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Related Compounds

1,4-dimethylbicyclo[3.2.1]octan-3-ol;1,4-dimethylbicyclo[3.2.1]octan-3-one;1,4-dimethyl-3-prop-2-enoxybicyclo[3.2.1]octane
CID 159476657
(1S,4R,8R,9S)-1,7-dimethyltricyclo[6.2.2.04,9]dodec-6-en-3-one
CID 101374669
(1R,4S,6S)-6-hydroxy-4,6-dimethylbicyclo[2.2.2]octan-2-one
CID 15190336
(1R,4R)-1,5-dimethylbicyclo[2.2.2]octan-2-one
CID 130834339
4-methyl-7-oxabicyclo[2.2.1]heptan-2-one
CID 72814695
(4S)-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-one
CID 59390116
(1S,4R)-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-one
CID 57468135
7-hydroxy-5-methyl-2-oxabicyclo[3.2.2]nonan-3-one
CID 130144142
(5R,8R)-5,8-dimethyl-2-oxabicyclo[3.3.1]nonan-4-one
CID 162503885
1,12,12-trimethyltricyclo[8.2.0.04,6]dodecan-9-one
CID 140738374
(1R,4R,5R)-4-methyl-1-phenylbicyclo[3.1.0]hexan-3-one
CID 102073456
3,4-dimethylbicyclo[2.2.2]octane-2,6-dione
CID 130036327

Frequently Asked Questions

What is the IUPAC name of (1S,4R,5S)-1,4-dimethylbicyclo[3.2.1]octan-3-one?
The IUPAC name of (1S,4R,5S)-1,4-dimethylbicyclo[3.2.1]octan-3-one (CID 124563688) is (1S,4R,5S)-1,4-dimethylbicyclo[3.2.1]octan-3-one.
What is the SMILES notation for (1S,4R,5S)-1,4-dimethylbicyclo[3.2.1]octan-3-one?
The canonical SMILES for (1S,4R,5S)-1,4-dimethylbicyclo[3.2.1]octan-3-one is C[C@H]1C(=O)C[C@@]2(C)CC[C@H]1C2.
What is the InChIKey of (1S,4R,5S)-1,4-dimethylbicyclo[3.2.1]octan-3-one?
The InChIKey is JXACUVOVPRSYFX-WEDXCCLWSA-N. The full InChI is InChI=1S/C10H16O/c1-7-8-3-4-10(2,5-8)6-9(7)11/h7-8H,3-6H2,1-2H3/t7-,8+,10+/m1/s1.
What are the key properties of (1S,4R,5S)-1,4-dimethylbicyclo[3.2.1]octan-3-one?
(1S,4R,5S)-1,4-dimethylbicyclo[3.2.1]octan-3-one has a molecular weight of 152.24 g/mol, XLogP of 2.40, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5S)-1,4-dimethylbicyclo[3.2.1]octan-3-one is sourced from PubChem (CID 124563688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).