(1S,2E,5R)-2-[(1S,5R)-6,6-dimethyl-4-methylidene-3-oxo-2-bicyclo[3.1.1]heptanylidene]-6,6-dimethyl-4-methylidenebicyclo[3.1.1]heptan-3-one

C20H24O2 — CID 100935387

IUPAC(1S,2E,5R)-2-[(1S,5R)-6,6-dimethyl-4-methylidene-3-oxo-2-bicyclo[3.1.1]heptanylidene]-6,6-dimethyl-4-methylidenebicyclo[3.1.1]heptan-3-one
SMILESC=C1C(=O)/C(=C2/C(=O)C(=C)[C@@H]3C[C@H]2C3(C)C)[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C20H24O2/c1-9-11-7-13(19(11,3)4)15(17(9)21)16-14-8-12(20(14,5)6)10(2)18(16)22/h11-14H,1-2,7-8H2,3-6H3/b16-15+/t11-,12-,13+,14+/m0/s1
InChIKeyGEGUMXXNBJYHDR-LOZHTVJDSA-N
MW296.41 g/mol
LogP3.89
Rot. Bonds

About (1S,2E,5R)-2-[(1S,5R)-6,6-dimethyl-4-methylidene-3-oxo-2-bicyclo[3.1.1]heptanylidene]-6,6-dimethyl-4-methylidenebicyclo[3.1.1]heptan-3-one

(1S,2E,5R)-2-[(1S,5R)-6,6-dimethyl-4-methylidene-3-oxo-2-bicyclo[3.1.1]heptanylidene]-6,6-dimethyl-4-methylidenebicyclo[3.1.1]heptan-3-one (PubChem CID 100935387) has the molecular formula C20H24O2 and a molecular weight of 296.41 g/mol. Its IUPAC name is (1S,2E,5R)-2-[(1S,5R)-6,6-dimethyl-4-methylidene-3-oxo-2-bicyclo[3.1.1]heptanylidene]-6,6-dimethyl-4-methylidenebicyclo[3.1.1]heptan-3-one.

Molecular Properties

Compound Name(1S,2E,5R)-2-[(1S,5R)-6,6-dimethyl-4-methylidene-3-oxo-2-bicyclo[3.1.1]heptanylidene]-6,6-dimethyl-4-methylidenebicyclo[3.1.1]heptan-3-one
PubChem CID100935387
Molecular FormulaC20H24O2
Molecular Weight296.41 g/mol
Exact Mass296.18
IUPAC Name(1S,2E,5R)-2-[(1S,5R)-6,6-dimethyl-4-methylidene-3-oxo-2-bicyclo[3.1.1]heptanylidene]-6,6-dimethyl-4-methylidenebicyclo[3.1.1]heptan-3-one
SMILESC=C1C(=O)/C(=C2/C(=O)C(=C)[C@@H]3C[C@H]2C3(C)C)[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C20H24O2/c1-9-11-7-13(19(11,3)4)15(17(9)21)16-14-8-12(20(14,5)6)10(2)18(16)22/h11-14H,1-2,7-8H2,3-6H3/b16-15+/t11-,12-,13+,14+/m0/s1
InChIKeyGEGUMXXNBJYHDR-LOZHTVJDSA-N
XLogP3.89
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1S,2E,5R)-2-[(1S,5R)-6,6-dimethyl-4-methylidene-3-oxo-2-bicyclo[3.1.1]heptanylidene]-6,6-dimethyl-4-methylidenebicyclo[3.1.1]heptan-3-one with MolForge

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Related Compounds

(1S,5R)-6,6-dimethyl-4-methylidenebicyclo[3.1.1]heptan-2-one
CID 22808178
6,6-dimethylbicyclo[3.1.1]heptane-2,4-dione
CID 58586460
(1S,4S)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione
CID 98048147
(5S)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one
CID 88978622
(1S,5S)-2,6,6-trimethyl-4-methylidenebicyclo[3.1.1]hept-2-ene
CID 172625670
(1S,5R)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one
CID 6973629
3-hydroxy-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one
CID 130038022
4-methyl-5-methylidenetricyclo[6.2.1.02,7]undeca-2(7),9-diene-3,6-dione
CID 123380347
2,2-dimethyl-4-methylidenebicyclo[3.1.1]heptan-3-ol
CID 154444856
(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
(5S)-6,6-dimethyl-3-methylidenebicyclo[3.1.1]heptane
CID 173165956
2-(3-hydroxy-2,2-dimethylcyclobutyl)-3-methylideneisoindol-1-one
CID 114631704

Frequently Asked Questions

What is the IUPAC name of (1S,2E,5R)-2-[(1S,5R)-6,6-dimethyl-4-methylidene-3-oxo-2-bicyclo[3.1.1]heptanylidene]-6,6-dimethyl-4-methylidenebicyclo[3.1.1]heptan-3-one?
The IUPAC name of (1S,2E,5R)-2-[(1S,5R)-6,6-dimethyl-4-methylidene-3-oxo-2-bicyclo[3.1.1]heptanylidene]-6,6-dimethyl-4-methylidenebicyclo[3.1.1]heptan-3-one (CID 100935387) is (1S,2E,5R)-2-[(1S,5R)-6,6-dimethyl-4-methylidene-3-oxo-2-bicyclo[3.1.1]heptanylidene]-6,6-dimethyl-4-methylidenebicyclo[3.1.1]heptan-3-one.
What is the SMILES notation for (1S,2E,5R)-2-[(1S,5R)-6,6-dimethyl-4-methylidene-3-oxo-2-bicyclo[3.1.1]heptanylidene]-6,6-dimethyl-4-methylidenebicyclo[3.1.1]heptan-3-one?
The canonical SMILES for (1S,2E,5R)-2-[(1S,5R)-6,6-dimethyl-4-methylidene-3-oxo-2-bicyclo[3.1.1]heptanylidene]-6,6-dimethyl-4-methylidenebicyclo[3.1.1]heptan-3-one is C=C1C(=O)/C(=C2/C(=O)C(=C)[C@@H]3C[C@H]2C3(C)C)[C@H]2C[C@@H]1C2(C)C.
What is the InChIKey of (1S,2E,5R)-2-[(1S,5R)-6,6-dimethyl-4-methylidene-3-oxo-2-bicyclo[3.1.1]heptanylidene]-6,6-dimethyl-4-methylidenebicyclo[3.1.1]heptan-3-one?
The InChIKey is GEGUMXXNBJYHDR-LOZHTVJDSA-N. The full InChI is InChI=1S/C20H24O2/c1-9-11-7-13(19(11,3)4)15(17(9)21)16-14-8-12(20(14,5)6)10(2)18(16)22/h11-14H,1-2,7-8H2,3-6H3/b16-15+/t11-,12-,13+,14+/m0/s1.
What are the key properties of (1S,2E,5R)-2-[(1S,5R)-6,6-dimethyl-4-methylidene-3-oxo-2-bicyclo[3.1.1]heptanylidene]-6,6-dimethyl-4-methylidenebicyclo[3.1.1]heptan-3-one?
(1S,2E,5R)-2-[(1S,5R)-6,6-dimethyl-4-methylidene-3-oxo-2-bicyclo[3.1.1]heptanylidene]-6,6-dimethyl-4-methylidenebicyclo[3.1.1]heptan-3-one has a molecular weight of 296.41 g/mol, XLogP of 3.89, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2E,5R)-2-[(1S,5R)-6,6-dimethyl-4-methylidene-3-oxo-2-bicyclo[3.1.1]heptanylidene]-6,6-dimethyl-4-methylidenebicyclo[3.1.1]heptan-3-one is sourced from PubChem (CID 100935387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).