(1S,2R,6S)-2-methoxy-2,4-dimethylbicyclo[4.2.0]oct-4-en-7-one

C11H16O2 — CID 10678941

IUPAC(1S,2R,6S)-2-methoxy-2,4-dimethylbicyclo[4.2.0]oct-4-en-7-one
SMILESCO[C@]1(C)CC(C)=C[C@@H]2C(=O)C[C@@H]21
InChIInChI=1S/C11H16O2/c1-7-4-8-9(5-10(8)12)11(2,6-7)13-3/h4,8-9H,5-6H2,1-3H3/t8-,9-,11+/m0/s1
InChIKeyLAXWGFYCLAJFTD-ATZCPNFKSA-N
MW180.25 g/mol
LogP1.95
Rot. Bonds1

About (1S,2R,6S)-2-methoxy-2,4-dimethylbicyclo[4.2.0]oct-4-en-7-one

(1S,2R,6S)-2-methoxy-2,4-dimethylbicyclo[4.2.0]oct-4-en-7-one (PubChem CID 10678941) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is (1S,2R,6S)-2-methoxy-2,4-dimethylbicyclo[4.2.0]oct-4-en-7-one.

Molecular Properties

Compound Name(1S,2R,6S)-2-methoxy-2,4-dimethylbicyclo[4.2.0]oct-4-en-7-one
PubChem CID10678941
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name(1S,2R,6S)-2-methoxy-2,4-dimethylbicyclo[4.2.0]oct-4-en-7-one
SMILESCO[C@]1(C)CC(C)=C[C@@H]2C(=O)C[C@@H]21
InChIInChI=1S/C11H16O2/c1-7-4-8-9(5-10(8)12)11(2,6-7)13-3/h4,8-9H,5-6H2,1-3H3/t8-,9-,11+/m0/s1
InChIKeyLAXWGFYCLAJFTD-ATZCPNFKSA-N
XLogP1.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S)-2-methoxy-2,4-dimethylbicyclo[4.2.0]oct-4-en-7-one?
The IUPAC name of (1S,2R,6S)-2-methoxy-2,4-dimethylbicyclo[4.2.0]oct-4-en-7-one (CID 10678941) is (1S,2R,6S)-2-methoxy-2,4-dimethylbicyclo[4.2.0]oct-4-en-7-one.
What is the SMILES notation for (1S,2R,6S)-2-methoxy-2,4-dimethylbicyclo[4.2.0]oct-4-en-7-one?
The canonical SMILES for (1S,2R,6S)-2-methoxy-2,4-dimethylbicyclo[4.2.0]oct-4-en-7-one is CO[C@]1(C)CC(C)=C[C@@H]2C(=O)C[C@@H]21.
What is the InChIKey of (1S,2R,6S)-2-methoxy-2,4-dimethylbicyclo[4.2.0]oct-4-en-7-one?
The InChIKey is LAXWGFYCLAJFTD-ATZCPNFKSA-N. The full InChI is InChI=1S/C11H16O2/c1-7-4-8-9(5-10(8)12)11(2,6-7)13-3/h4,8-9H,5-6H2,1-3H3/t8-,9-,11+/m0/s1.
What are the key properties of (1S,2R,6S)-2-methoxy-2,4-dimethylbicyclo[4.2.0]oct-4-en-7-one?
(1S,2R,6S)-2-methoxy-2,4-dimethylbicyclo[4.2.0]oct-4-en-7-one has a molecular weight of 180.25 g/mol, XLogP of 1.95, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S)-2-methoxy-2,4-dimethylbicyclo[4.2.0]oct-4-en-7-one is sourced from PubChem (CID 10678941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).