(1S,4S,6S)-4-hydroxy-1-methylbicyclo[4.1.0]heptan-2-one

C8H12O2 — CID 59968754

IUPAC(1S,4S,6S)-4-hydroxy-1-methylbicyclo[4.1.0]heptan-2-one
SMILESC[C@]12C[C@H]1C[C@H](O)CC2=O
InChIInChI=1S/C8H12O2/c1-8-4-5(8)2-6(9)3-7(8)10/h5-6,9H,2-4H2,1H3/t5-,6+,8+/m1/s1
InChIKeyZLKMRFPFIKXOHK-CHKWXVPMSA-N
MW140.18 g/mol
LogP0.74
Rot. Bonds

About (1S,4S,6S)-4-hydroxy-1-methylbicyclo[4.1.0]heptan-2-one

(1S,4S,6S)-4-hydroxy-1-methylbicyclo[4.1.0]heptan-2-one (PubChem CID 59968754) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is (1S,4S,6S)-4-hydroxy-1-methylbicyclo[4.1.0]heptan-2-one.

Molecular Properties

Compound Name(1S,4S,6S)-4-hydroxy-1-methylbicyclo[4.1.0]heptan-2-one
PubChem CID59968754
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Name(1S,4S,6S)-4-hydroxy-1-methylbicyclo[4.1.0]heptan-2-one
SMILESC[C@]12C[C@H]1C[C@H](O)CC2=O
InChIInChI=1S/C8H12O2/c1-8-4-5(8)2-6(9)3-7(8)10/h5-6,9H,2-4H2,1H3/t5-,6+,8+/m1/s1
InChIKeyZLKMRFPFIKXOHK-CHKWXVPMSA-N
XLogP0.74
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.18
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,6S)-4-hydroxy-1-methylbicyclo[4.1.0]heptan-2-one?
The IUPAC name of (1S,4S,6S)-4-hydroxy-1-methylbicyclo[4.1.0]heptan-2-one (CID 59968754) is (1S,4S,6S)-4-hydroxy-1-methylbicyclo[4.1.0]heptan-2-one.
What is the SMILES notation for (1S,4S,6S)-4-hydroxy-1-methylbicyclo[4.1.0]heptan-2-one?
The canonical SMILES for (1S,4S,6S)-4-hydroxy-1-methylbicyclo[4.1.0]heptan-2-one is C[C@]12C[C@H]1C[C@H](O)CC2=O.
What is the InChIKey of (1S,4S,6S)-4-hydroxy-1-methylbicyclo[4.1.0]heptan-2-one?
The InChIKey is ZLKMRFPFIKXOHK-CHKWXVPMSA-N. The full InChI is InChI=1S/C8H12O2/c1-8-4-5(8)2-6(9)3-7(8)10/h5-6,9H,2-4H2,1H3/t5-,6+,8+/m1/s1.
What are the key properties of (1S,4S,6S)-4-hydroxy-1-methylbicyclo[4.1.0]heptan-2-one?
(1S,4S,6S)-4-hydroxy-1-methylbicyclo[4.1.0]heptan-2-one has a molecular weight of 140.18 g/mol, XLogP of 0.74, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,6S)-4-hydroxy-1-methylbicyclo[4.1.0]heptan-2-one is sourced from PubChem (CID 59968754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).