(1S,3R,4S)-1-methoxy-3-methyl-3-(3-methylbut-2-enyl)bicyclo[2.2.2]oct-5-en-2-one

C15H22O2 — CID 11128248

IUPAC(1S,3R,4S)-1-methoxy-3-methyl-3-(3-methylbut-2-enyl)bicyclo[2.2.2]oct-5-en-2-one
SMILESCO[C@]12C=C[C@H](CC1)[C@@](C)(CC=C(C)C)C2=O
InChIInChI=1S/C15H22O2/c1-11(2)5-8-14(3)12-6-9-15(17-4,10-7-12)13(14)16/h5-6,9,12H,7-8,10H2,1-4H3/t12-,14-,15-/m1/s1
InChIKeyUIIRINVPPIBCPP-BPLDGKMQSA-N
MW234.34 g/mol
LogP3.28
Rot. Bonds3

About (1S,3R,4S)-1-methoxy-3-methyl-3-(3-methylbut-2-enyl)bicyclo[2.2.2]oct-5-en-2-one

(1S,3R,4S)-1-methoxy-3-methyl-3-(3-methylbut-2-enyl)bicyclo[2.2.2]oct-5-en-2-one (PubChem CID 11128248) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (1S,3R,4S)-1-methoxy-3-methyl-3-(3-methylbut-2-enyl)bicyclo[2.2.2]oct-5-en-2-one.

Molecular Properties

Compound Name(1S,3R,4S)-1-methoxy-3-methyl-3-(3-methylbut-2-enyl)bicyclo[2.2.2]oct-5-en-2-one
PubChem CID11128248
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(1S,3R,4S)-1-methoxy-3-methyl-3-(3-methylbut-2-enyl)bicyclo[2.2.2]oct-5-en-2-one
SMILESCO[C@]12C=C[C@H](CC1)[C@@](C)(CC=C(C)C)C2=O
InChIInChI=1S/C15H22O2/c1-11(2)5-8-14(3)12-6-9-15(17-4,10-7-12)13(14)16/h5-6,9,12H,7-8,10H2,1-4H3/t12-,14-,15-/m1/s1
InChIKeyUIIRINVPPIBCPP-BPLDGKMQSA-N
XLogP3.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.28
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,3R,4S)-1-methoxy-3-methyl-3-(3-methylbut-2-enyl)bicyclo[2.2.2]oct-5-en-2-one?
The IUPAC name of (1S,3R,4S)-1-methoxy-3-methyl-3-(3-methylbut-2-enyl)bicyclo[2.2.2]oct-5-en-2-one (CID 11128248) is (1S,3R,4S)-1-methoxy-3-methyl-3-(3-methylbut-2-enyl)bicyclo[2.2.2]oct-5-en-2-one.
What is the SMILES notation for (1S,3R,4S)-1-methoxy-3-methyl-3-(3-methylbut-2-enyl)bicyclo[2.2.2]oct-5-en-2-one?
The canonical SMILES for (1S,3R,4S)-1-methoxy-3-methyl-3-(3-methylbut-2-enyl)bicyclo[2.2.2]oct-5-en-2-one is CO[C@]12C=C[C@H](CC1)[C@@](C)(CC=C(C)C)C2=O.
What is the InChIKey of (1S,3R,4S)-1-methoxy-3-methyl-3-(3-methylbut-2-enyl)bicyclo[2.2.2]oct-5-en-2-one?
The InChIKey is UIIRINVPPIBCPP-BPLDGKMQSA-N. The full InChI is InChI=1S/C15H22O2/c1-11(2)5-8-14(3)12-6-9-15(17-4,10-7-12)13(14)16/h5-6,9,12H,7-8,10H2,1-4H3/t12-,14-,15-/m1/s1.
What are the key properties of (1S,3R,4S)-1-methoxy-3-methyl-3-(3-methylbut-2-enyl)bicyclo[2.2.2]oct-5-en-2-one?
(1S,3R,4S)-1-methoxy-3-methyl-3-(3-methylbut-2-enyl)bicyclo[2.2.2]oct-5-en-2-one has a molecular weight of 234.34 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4S)-1-methoxy-3-methyl-3-(3-methylbut-2-enyl)bicyclo[2.2.2]oct-5-en-2-one is sourced from PubChem (CID 11128248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).