(1R,4S,6S)-6-methoxybicyclo[2.2.2]octan-2-one

C9H14O2 — CID 10796965

IUPAC(1R,4S,6S)-6-methoxybicyclo[2.2.2]octan-2-one
SMILESCO[C@H]1C[C@@H]2CC[C@H]1C(=O)C2
InChIInChI=1S/C9H14O2/c1-11-9-5-6-2-3-7(9)8(10)4-6/h6-7,9H,2-5H2,1H3/t6-,7+,9+/m1/s1
InChIKeyAYEOKOZBGLCUDI-FJXKBIBVSA-N
MW154.21 g/mol
LogP1.39
Rot. Bonds1

About (1R,4S,6S)-6-methoxybicyclo[2.2.2]octan-2-one

(1R,4S,6S)-6-methoxybicyclo[2.2.2]octan-2-one (PubChem CID 10796965) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is (1R,4S,6S)-6-methoxybicyclo[2.2.2]octan-2-one.

Molecular Properties

Compound Name(1R,4S,6S)-6-methoxybicyclo[2.2.2]octan-2-one
PubChem CID10796965
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name(1R,4S,6S)-6-methoxybicyclo[2.2.2]octan-2-one
SMILESCO[C@H]1C[C@@H]2CC[C@H]1C(=O)C2
InChIInChI=1S/C9H14O2/c1-11-9-5-6-2-3-7(9)8(10)4-6/h6-7,9H,2-5H2,1H3/t6-,7+,9+/m1/s1
InChIKeyAYEOKOZBGLCUDI-FJXKBIBVSA-N
XLogP1.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,6S)-6-methoxybicyclo[2.2.2]octan-2-one?
The IUPAC name of (1R,4S,6S)-6-methoxybicyclo[2.2.2]octan-2-one (CID 10796965) is (1R,4S,6S)-6-methoxybicyclo[2.2.2]octan-2-one.
What is the SMILES notation for (1R,4S,6S)-6-methoxybicyclo[2.2.2]octan-2-one?
The canonical SMILES for (1R,4S,6S)-6-methoxybicyclo[2.2.2]octan-2-one is CO[C@H]1C[C@@H]2CC[C@H]1C(=O)C2.
What is the InChIKey of (1R,4S,6S)-6-methoxybicyclo[2.2.2]octan-2-one?
The InChIKey is AYEOKOZBGLCUDI-FJXKBIBVSA-N. The full InChI is InChI=1S/C9H14O2/c1-11-9-5-6-2-3-7(9)8(10)4-6/h6-7,9H,2-5H2,1H3/t6-,7+,9+/m1/s1.
What are the key properties of (1R,4S,6S)-6-methoxybicyclo[2.2.2]octan-2-one?
(1R,4S,6S)-6-methoxybicyclo[2.2.2]octan-2-one has a molecular weight of 154.21 g/mol, XLogP of 1.39, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,6S)-6-methoxybicyclo[2.2.2]octan-2-one is sourced from PubChem (CID 10796965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).