(1R,5S)-4-[(E)-2-[(1S,5R)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]hept-2-enyl]ethenyl]-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-one

C20H24O2 — CID 10590050

IUPAC(1R,5S)-4-[(E)-2-[(1S,5R)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]hept-2-enyl]ethenyl]-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-one
SMILESCC1(C)[C@@H]2C[C@H]1C(=O)C=C2/C=C/C1=CC(=O)[C@@H]2C[C@H]1C2(C)C
InChIInChI=1S/C20H24O2/c1-19(2)13-9-15(19)17(21)7-11(13)5-6-12-8-18(22)16-10-14(12)20(16,3)4/h5-8,13-16H,9-10H2,1-4H3/b6-5+/t13-,14-,15+,16+/m1/s1
InChIKeyOVVAPGFSJYXCDI-MCSPIAHPSA-N
MW296.41 g/mol
LogP3.89
Rot. Bonds2

About (1R,5S)-4-[(E)-2-[(1S,5R)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]hept-2-enyl]ethenyl]-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-one

(1R,5S)-4-[(E)-2-[(1S,5R)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]hept-2-enyl]ethenyl]-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-one (PubChem CID 10590050) has the molecular formula C20H24O2 and a molecular weight of 296.41 g/mol. Its IUPAC name is (1R,5S)-4-[(E)-2-[(1S,5R)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]hept-2-enyl]ethenyl]-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-one.

Molecular Properties

Compound Name(1R,5S)-4-[(E)-2-[(1S,5R)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]hept-2-enyl]ethenyl]-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-one
PubChem CID10590050
Molecular FormulaC20H24O2
Molecular Weight296.41 g/mol
Exact Mass296.18
IUPAC Name(1R,5S)-4-[(E)-2-[(1S,5R)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]hept-2-enyl]ethenyl]-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-one
SMILESCC1(C)[C@@H]2C[C@H]1C(=O)C=C2/C=C/C1=CC(=O)[C@@H]2C[C@H]1C2(C)C
InChIInChI=1S/C20H24O2/c1-19(2)13-9-15(19)17(21)7-11(13)5-6-12-8-18(22)16-10-14(12)20(16,3)4/h5-8,13-16H,9-10H2,1-4H3/b6-5+/t13-,14-,15+,16+/m1/s1
InChIKeyOVVAPGFSJYXCDI-MCSPIAHPSA-N
XLogP3.89
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1R,5S)-4-[(E)-2-[(1S,5R)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]hept-2-enyl]ethenyl]-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-one with MolForge

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Related Compounds

4-[2-(4-methoxyphenyl)ethenyl]-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-one
CID 73116961
(1R,5S)-4-[(E)-2-(4-methoxyphenyl)ethenyl]-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-one
CID 72550155
(1S,5R)-4-[2-(3,4-dihydroxyphenyl)ethenyl]-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-one
CID 140674802
(5S)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one
CID 88978622
(1S,5R)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one
CID 6973629
ethyl 2-[(E)-(6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]oxyacetate
CID 5469556
bis(4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-ol);bis(4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one)
CID 70607501
4,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one
CID 130036358
6,6-dimethylbicyclo[3.1.1]heptane-2,4-dione
CID 58586460
(1S,5S)-2,6,6-trimethyl-4-methylidenebicyclo[3.1.1]hept-2-ene
CID 172625670
(5-acetyloxy-4-oxo-2-prop-1-enylcyclopent-2-en-1-yl) acetate
CID 75168992
(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carbaldehyde
CID 1201529

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-4-[(E)-2-[(1S,5R)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]hept-2-enyl]ethenyl]-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-one?
The IUPAC name of (1R,5S)-4-[(E)-2-[(1S,5R)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]hept-2-enyl]ethenyl]-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-one (CID 10590050) is (1R,5S)-4-[(E)-2-[(1S,5R)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]hept-2-enyl]ethenyl]-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-one.
What is the SMILES notation for (1R,5S)-4-[(E)-2-[(1S,5R)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]hept-2-enyl]ethenyl]-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-one?
The canonical SMILES for (1R,5S)-4-[(E)-2-[(1S,5R)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]hept-2-enyl]ethenyl]-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-one is CC1(C)[C@@H]2C[C@H]1C(=O)C=C2/C=C/C1=CC(=O)[C@@H]2C[C@H]1C2(C)C.
What is the InChIKey of (1R,5S)-4-[(E)-2-[(1S,5R)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]hept-2-enyl]ethenyl]-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-one?
The InChIKey is OVVAPGFSJYXCDI-MCSPIAHPSA-N. The full InChI is InChI=1S/C20H24O2/c1-19(2)13-9-15(19)17(21)7-11(13)5-6-12-8-18(22)16-10-14(12)20(16,3)4/h5-8,13-16H,9-10H2,1-4H3/b6-5+/t13-,14-,15+,16+/m1/s1.
What are the key properties of (1R,5S)-4-[(E)-2-[(1S,5R)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]hept-2-enyl]ethenyl]-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-one?
(1R,5S)-4-[(E)-2-[(1S,5R)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]hept-2-enyl]ethenyl]-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-one has a molecular weight of 296.41 g/mol, XLogP of 3.89, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-4-[(E)-2-[(1S,5R)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]hept-2-enyl]ethenyl]-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-one is sourced from PubChem (CID 10590050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).