3-methyl-5-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one

C17H28O — CID 101328383

IUPAC3-methyl-5-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one
SMILESCC1CC(=O)CC([C@@H]2C[C@H]3CC[C@]2(C)C3(C)C)C1
InChIInChI=1S/C17H28O/c1-11-7-12(9-14(18)8-11)15-10-13-5-6-17(15,4)16(13,2)3/h11-13,15H,5-10H2,1-4H3/t11?,12?,13-,15+,17+/m1/s1
InChIKeyYXEWPDBJTPDVQI-SEEDFQPJSA-N
MW248.41 g/mol
LogP4.45
Rot. Bonds1

About 3-methyl-5-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one

3-methyl-5-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one (PubChem CID 101328383) has the molecular formula C17H28O and a molecular weight of 248.41 g/mol. Its IUPAC name is 3-methyl-5-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one.

Molecular Properties

Compound Name3-methyl-5-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one
PubChem CID101328383
Molecular FormulaC17H28O
Molecular Weight248.41 g/mol
Exact Mass248.21
IUPAC Name3-methyl-5-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one
SMILESCC1CC(=O)CC([C@@H]2C[C@H]3CC[C@]2(C)C3(C)C)C1
InChIInChI=1S/C17H28O/c1-11-7-12(9-14(18)8-11)15-10-13-5-6-17(15,4)16(13,2)3/h11-13,15H,5-10H2,1-4H3/t11?,12?,13-,15+,17+/m1/s1
InChIKeyYXEWPDBJTPDVQI-SEEDFQPJSA-N
XLogP4.45
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.41
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 3-methyl-5-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one with MolForge

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Related Compounds

2-methyl-5-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one
CID 101328359
1,7,7-trimethyl-2-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)bicyclo[2.2.1]heptane
CID 91605552
2-methyl-6-[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one
CID 102059550
3-methyl-2-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one
CID 101328351
(2S)-2-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one
CID 23309661
2-ethoxy-4-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one
CID 101328321
(1R,2R,4S)-1,2,7,7-tetramethylbicyclo[2.2.1]heptane
CID 123374537
trans-(1R,3R)-3-[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-ol
CID 99645764
(1S,2S,4R,5R)-4,5-dimethyl-2-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-ol
CID 98137939
(1R,2R,4R,5S)-4,5-dimethyl-2-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-ol
CID 99979364
4-methyl-4-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one
CID 101328362
4-methyl-4-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one
CID 101328387

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one?
The IUPAC name of 3-methyl-5-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one (CID 101328383) is 3-methyl-5-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one.
What is the SMILES notation for 3-methyl-5-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one?
The canonical SMILES for 3-methyl-5-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one is CC1CC(=O)CC([C@@H]2C[C@H]3CC[C@]2(C)C3(C)C)C1.
What is the InChIKey of 3-methyl-5-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one?
The InChIKey is YXEWPDBJTPDVQI-SEEDFQPJSA-N. The full InChI is InChI=1S/C17H28O/c1-11-7-12(9-14(18)8-11)15-10-13-5-6-17(15,4)16(13,2)3/h11-13,15H,5-10H2,1-4H3/t11?,12?,13-,15+,17+/m1/s1.
What are the key properties of 3-methyl-5-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one?
3-methyl-5-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one has a molecular weight of 248.41 g/mol, XLogP of 4.45, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one is sourced from PubChem (CID 101328383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).