(1S,2R,5S)-2-methylbicyclo[3.2.0]heptan-3-one

C8H12O — CID 59077256

IUPAC(1S,2R,5S)-2-methylbicyclo[3.2.0]heptan-3-one
SMILESC[C@H]1C(=O)C[C@@H]2CC[C@@H]21
InChIInChI=1S/C8H12O/c1-5-7-3-2-6(7)4-8(5)9/h5-7H,2-4H2,1H3/t5-,6+,7-/m1/s1
InChIKeyQJTYAYIYTVIMJZ-DSYKOEDSSA-N
MW124.18 g/mol
LogP1.62
Rot. Bonds

About (1S,2R,5S)-2-methylbicyclo[3.2.0]heptan-3-one

(1S,2R,5S)-2-methylbicyclo[3.2.0]heptan-3-one (PubChem CID 59077256) has the molecular formula C8H12O and a molecular weight of 124.18 g/mol. Its IUPAC name is (1S,2R,5S)-2-methylbicyclo[3.2.0]heptan-3-one.

Molecular Properties

Compound Name(1S,2R,5S)-2-methylbicyclo[3.2.0]heptan-3-one
PubChem CID59077256
Molecular FormulaC8H12O
Molecular Weight124.18 g/mol
Exact Mass124.09
IUPAC Name(1S,2R,5S)-2-methylbicyclo[3.2.0]heptan-3-one
SMILESC[C@H]1C(=O)C[C@@H]2CC[C@@H]21
InChIInChI=1S/C8H12O/c1-5-7-3-2-6(7)4-8(5)9/h5-7H,2-4H2,1H3/t5-,6+,7-/m1/s1
InChIKeyQJTYAYIYTVIMJZ-DSYKOEDSSA-N
XLogP1.62
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.18
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S)-2-methylbicyclo[3.2.0]heptan-3-one?
The IUPAC name of (1S,2R,5S)-2-methylbicyclo[3.2.0]heptan-3-one (CID 59077256) is (1S,2R,5S)-2-methylbicyclo[3.2.0]heptan-3-one.
What is the SMILES notation for (1S,2R,5S)-2-methylbicyclo[3.2.0]heptan-3-one?
The canonical SMILES for (1S,2R,5S)-2-methylbicyclo[3.2.0]heptan-3-one is C[C@H]1C(=O)C[C@@H]2CC[C@@H]21.
What is the InChIKey of (1S,2R,5S)-2-methylbicyclo[3.2.0]heptan-3-one?
The InChIKey is QJTYAYIYTVIMJZ-DSYKOEDSSA-N. The full InChI is InChI=1S/C8H12O/c1-5-7-3-2-6(7)4-8(5)9/h5-7H,2-4H2,1H3/t5-,6+,7-/m1/s1.
What are the key properties of (1S,2R,5S)-2-methylbicyclo[3.2.0]heptan-3-one?
(1S,2R,5S)-2-methylbicyclo[3.2.0]heptan-3-one has a molecular weight of 124.18 g/mol, XLogP of 1.62, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S)-2-methylbicyclo[3.2.0]heptan-3-one is sourced from PubChem (CID 59077256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).