(1R,3S,4R)-1-methoxy-4-methyl-3-prop-2-enylbicyclo[2.2.2]oct-5-en-2-one

C13H18O2 — CID 11275768

IUPAC(1R,3S,4R)-1-methoxy-4-methyl-3-prop-2-enylbicyclo[2.2.2]oct-5-en-2-one
SMILESC=CC[C@@H]1C(=O)[C@]2(OC)C=C[C@@]1(C)CC2
InChIInChI=1S/C13H18O2/c1-4-5-10-11(14)13(15-3)8-6-12(10,2)7-9-13/h4,6,8,10H,1,5,7,9H2,2-3H3/t10-,12+,13+/m1/s1
InChIKeyMMGCGOGXTLVVDV-WXHSDQCUSA-N
MW206.28 g/mol
LogP2.50
Rot. Bonds3

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

(1R,3S,4R)-1-methoxy-4-methyl-3-prop-2-enylbicyclo[2.2.2]oct-5-en-2-one (PubChem CID 11275768) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is (1R,3S,4R)-1-methoxy-4-methyl-3-prop-2-enylbicyclo[2.2.2]oct-5-en-2-one.

Molecular Properties

Compound Name(1R,3S,4R)-1-methoxy-4-methyl-3-prop-2-enylbicyclo[2.2.2]oct-5-en-2-one
PubChem CID11275768
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name(1R,3S,4R)-1-methoxy-4-methyl-3-prop-2-enylbicyclo[2.2.2]oct-5-en-2-one
SMILESC=CC[C@@H]1C(=O)[C@]2(OC)C=C[C@@]1(C)CC2
InChIInChI=1S/C13H18O2/c1-4-5-10-11(14)13(15-3)8-6-12(10,2)7-9-13/h4,6,8,10H,1,5,7,9H2,2-3H3/t10-,12+,13+/m1/s1
InChIKeyMMGCGOGXTLVVDV-WXHSDQCUSA-N
XLogP2.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.50
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 (1R,3S,4R)-1-methoxy-4-methyl-3-prop-2-enylbicyclo[2.2.2]oct-5-en-2-one?
The IUPAC name of (1R,3S,4R)-1-methoxy-4-methyl-3-prop-2-enylbicyclo[2.2.2]oct-5-en-2-one (CID 11275768) is (1R,3S,4R)-1-methoxy-4-methyl-3-prop-2-enylbicyclo[2.2.2]oct-5-en-2-one.
What is the SMILES notation for (1R,3S,4R)-1-methoxy-4-methyl-3-prop-2-enylbicyclo[2.2.2]oct-5-en-2-one?
The canonical SMILES for (1R,3S,4R)-1-methoxy-4-methyl-3-prop-2-enylbicyclo[2.2.2]oct-5-en-2-one is C=CC[C@@H]1C(=O)[C@]2(OC)C=C[C@@]1(C)CC2.
What is the InChIKey of (1R,3S,4R)-1-methoxy-4-methyl-3-prop-2-enylbicyclo[2.2.2]oct-5-en-2-one?
The InChIKey is MMGCGOGXTLVVDV-WXHSDQCUSA-N. The full InChI is InChI=1S/C13H18O2/c1-4-5-10-11(14)13(15-3)8-6-12(10,2)7-9-13/h4,6,8,10H,1,5,7,9H2,2-3H3/t10-,12+,13+/m1/s1.
What are the key properties of (1R,3S,4R)-1-methoxy-4-methyl-3-prop-2-enylbicyclo[2.2.2]oct-5-en-2-one?
(1R,3S,4R)-1-methoxy-4-methyl-3-prop-2-enylbicyclo[2.2.2]oct-5-en-2-one has a molecular weight of 206.28 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4R)-1-methoxy-4-methyl-3-prop-2-enylbicyclo[2.2.2]oct-5-en-2-one is sourced from PubChem (CID 11275768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).