(1S)-2,2,7,7-tetramethyltricyclo[8.2.1.01,6]tridecan-4-one

C17H28O — CID 143747798

IUPAC(1S)-2,2,7,7-tetramethyltricyclo[8.2.1.01,6]tridecan-4-one
SMILESCC1(C)CCC2CC[C@]3(C2)C1CC(=O)CC3(C)C
InChIInChI=1S/C17H28O/c1-15(2)7-5-12-6-8-17(10-12)14(15)9-13(18)11-16(17,3)4/h12,14H,5-11H2,1-4H3/t12?,14?,17-/m0/s1
InChIKeyXMINJVSOSYTHKE-AJUCZRQESA-N
MW248.41 g/mol
LogP4.60
Rot. Bonds

About (1S)-2,2,7,7-tetramethyltricyclo[8.2.1.01,6]tridecan-4-one

(1S)-2,2,7,7-tetramethyltricyclo[8.2.1.01,6]tridecan-4-one (PubChem CID 143747798) has the molecular formula C17H28O and a molecular weight of 248.41 g/mol. Its IUPAC name is (1S)-2,2,7,7-tetramethyltricyclo[8.2.1.01,6]tridecan-4-one.

Molecular Properties

Compound Name(1S)-2,2,7,7-tetramethyltricyclo[8.2.1.01,6]tridecan-4-one
PubChem CID143747798
Molecular FormulaC17H28O
Molecular Weight248.41 g/mol
Exact Mass248.21
IUPAC Name(1S)-2,2,7,7-tetramethyltricyclo[8.2.1.01,6]tridecan-4-one
SMILESCC1(C)CCC2CC[C@]3(C2)C1CC(=O)CC3(C)C
InChIInChI=1S/C17H28O/c1-15(2)7-5-12-6-8-17(10-12)14(15)9-13(18)11-16(17,3)4/h12,14H,5-11H2,1-4H3/t12?,14?,17-/m0/s1
InChIKeyXMINJVSOSYTHKE-AJUCZRQESA-N
XLogP4.60
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.41
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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1-methylbicyclo[2.2.1]heptane diisocyanate
CID 18769286
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CID 24755565
trans-(3S,5S)-3-methoxy-3,5-dimethylcyclohexan-1-one
CID 130906180
(1R)-1-methylbicyclo[4.3.2]undecane
CID 177097651
7,7-dimethylbicyclo[3.3.1]nonan-3-one
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9,9-dimethylbicyclo[4.3.1]decane-3,10-dione
CID 100914264
3-(1-bicyclo[2.2.1]heptanyl)pyrrole-2,5-dione
CID 140561006
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CID 825790

Frequently Asked Questions

What is the IUPAC name of (1S)-2,2,7,7-tetramethyltricyclo[8.2.1.01,6]tridecan-4-one?
The IUPAC name of (1S)-2,2,7,7-tetramethyltricyclo[8.2.1.01,6]tridecan-4-one (CID 143747798) is (1S)-2,2,7,7-tetramethyltricyclo[8.2.1.01,6]tridecan-4-one.
What is the SMILES notation for (1S)-2,2,7,7-tetramethyltricyclo[8.2.1.01,6]tridecan-4-one?
The canonical SMILES for (1S)-2,2,7,7-tetramethyltricyclo[8.2.1.01,6]tridecan-4-one is CC1(C)CCC2CC[C@]3(C2)C1CC(=O)CC3(C)C.
What is the InChIKey of (1S)-2,2,7,7-tetramethyltricyclo[8.2.1.01,6]tridecan-4-one?
The InChIKey is XMINJVSOSYTHKE-AJUCZRQESA-N. The full InChI is InChI=1S/C17H28O/c1-15(2)7-5-12-6-8-17(10-12)14(15)9-13(18)11-16(17,3)4/h12,14H,5-11H2,1-4H3/t12?,14?,17-/m0/s1.
What are the key properties of (1S)-2,2,7,7-tetramethyltricyclo[8.2.1.01,6]tridecan-4-one?
(1S)-2,2,7,7-tetramethyltricyclo[8.2.1.01,6]tridecan-4-one has a molecular weight of 248.41 g/mol, XLogP of 4.60, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2,2,7,7-tetramethyltricyclo[8.2.1.01,6]tridecan-4-one is sourced from PubChem (CID 143747798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).