[(1S,5S,6R)-5-methyl-6-bicyclo[3.2.1]octanyl]-phenylmethanone

C16H20O — CID 101482715

IUPAC[(1S,5S,6R)-5-methyl-6-bicyclo[3.2.1]octanyl]-phenylmethanone
SMILESC[C@@]12CCC[C@@H](C[C@H]1C(=O)c1ccccc1)C2
InChIInChI=1S/C16H20O/c1-16-9-5-6-12(11-16)10-14(16)15(17)13-7-3-2-4-8-13/h2-4,7-8,12,14H,5-6,9-11H2,1H3/t12-,14-,16-/m0/s1
InChIKeyQPISMHRYYNZJTI-NOLJZWGESA-N
MW228.34 g/mol
LogP4.09
Rot. Bonds2

About [(1S,5S,6R)-5-methyl-6-bicyclo[3.2.1]octanyl]-phenylmethanone

[(1S,5S,6R)-5-methyl-6-bicyclo[3.2.1]octanyl]-phenylmethanone (PubChem CID 101482715) has the molecular formula C16H20O and a molecular weight of 228.34 g/mol. Its IUPAC name is [(1S,5S,6R)-5-methyl-6-bicyclo[3.2.1]octanyl]-phenylmethanone.

Molecular Properties

Compound Name[(1S,5S,6R)-5-methyl-6-bicyclo[3.2.1]octanyl]-phenylmethanone
PubChem CID101482715
Molecular FormulaC16H20O
Molecular Weight228.34 g/mol
Exact Mass228.15
IUPAC Name[(1S,5S,6R)-5-methyl-6-bicyclo[3.2.1]octanyl]-phenylmethanone
SMILESC[C@@]12CCC[C@@H](C[C@H]1C(=O)c1ccccc1)C2
InChIInChI=1S/C16H20O/c1-16-9-5-6-12(11-16)10-14(16)15(17)13-7-3-2-4-8-13/h2-4,7-8,12,14H,5-6,9-11H2,1H3/t12-,14-,16-/m0/s1
InChIKeyQPISMHRYYNZJTI-NOLJZWGESA-N
XLogP4.09
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of [(1S,5S,6R)-5-methyl-6-bicyclo[3.2.1]octanyl]-phenylmethanone?
The IUPAC name of [(1S,5S,6R)-5-methyl-6-bicyclo[3.2.1]octanyl]-phenylmethanone (CID 101482715) is [(1S,5S,6R)-5-methyl-6-bicyclo[3.2.1]octanyl]-phenylmethanone.
What is the SMILES notation for [(1S,5S,6R)-5-methyl-6-bicyclo[3.2.1]octanyl]-phenylmethanone?
The canonical SMILES for [(1S,5S,6R)-5-methyl-6-bicyclo[3.2.1]octanyl]-phenylmethanone is C[C@@]12CCC[C@@H](C[C@H]1C(=O)c1ccccc1)C2.
What is the InChIKey of [(1S,5S,6R)-5-methyl-6-bicyclo[3.2.1]octanyl]-phenylmethanone?
The InChIKey is QPISMHRYYNZJTI-NOLJZWGESA-N. The full InChI is InChI=1S/C16H20O/c1-16-9-5-6-12(11-16)10-14(16)15(17)13-7-3-2-4-8-13/h2-4,7-8,12,14H,5-6,9-11H2,1H3/t12-,14-,16-/m0/s1.
What are the key properties of [(1S,5S,6R)-5-methyl-6-bicyclo[3.2.1]octanyl]-phenylmethanone?
[(1S,5S,6R)-5-methyl-6-bicyclo[3.2.1]octanyl]-phenylmethanone has a molecular weight of 228.34 g/mol, XLogP of 4.09, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S,6R)-5-methyl-6-bicyclo[3.2.1]octanyl]-phenylmethanone is sourced from PubChem (CID 101482715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).