3-benzylidene-5,5-ditert-butyl-4-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

C25H36O2 — CID 57347173

IUPAC3-benzylidene-5,5-ditert-butyl-4-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCC(C)(C)C1(C(C)(C)C)CC2(C)C(=O)C(=Cc3ccccc3)C1(O)C2(C)C
InChIInChI=1S/C25H36O2/c1-20(2,3)24(21(4,5)6)16-23(9)19(26)18(25(24,27)22(23,7)8)15-17-13-11-10-12-14-17/h10-15,27H,16H2,1-9H3
InChIKeyPMNJLDUKECQBJN-UHFFFAOYSA-N
MW368.56 g/mol
LogP5.90
Rot. Bonds1

About 3-benzylidene-5,5-ditert-butyl-4-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

3-benzylidene-5,5-ditert-butyl-4-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 57347173) has the molecular formula C25H36O2 and a molecular weight of 368.56 g/mol. Its IUPAC name is 3-benzylidene-5,5-ditert-butyl-4-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name3-benzylidene-5,5-ditert-butyl-4-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
PubChem CID57347173
Molecular FormulaC25H36O2
Molecular Weight368.56 g/mol
Exact Mass368.27
IUPAC Name3-benzylidene-5,5-ditert-butyl-4-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCC(C)(C)C1(C(C)(C)C)CC2(C)C(=O)C(=Cc3ccccc3)C1(O)C2(C)C
InChIInChI=1S/C25H36O2/c1-20(2,3)24(21(4,5)6)16-23(9)19(26)18(25(24,27)22(23,7)8)15-17-13-11-10-12-14-17/h10-15,27H,16H2,1-9H3
InChIKeyPMNJLDUKECQBJN-UHFFFAOYSA-N
XLogP5.90
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.56
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-benzylidene-5,5-ditert-butyl-4-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of 3-benzylidene-5,5-ditert-butyl-4-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (CID 57347173) is 3-benzylidene-5,5-ditert-butyl-4-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for 3-benzylidene-5,5-ditert-butyl-4-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for 3-benzylidene-5,5-ditert-butyl-4-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is CC(C)(C)C1(C(C)(C)C)CC2(C)C(=O)C(=Cc3ccccc3)C1(O)C2(C)C.
What is the InChIKey of 3-benzylidene-5,5-ditert-butyl-4-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is PMNJLDUKECQBJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36O2/c1-20(2,3)24(21(4,5)6)16-23(9)19(26)18(25(24,27)22(23,7)8)15-17-13-11-10-12-14-17/h10-15,27H,16H2,1-9H3.
What are the key properties of 3-benzylidene-5,5-ditert-butyl-4-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
3-benzylidene-5,5-ditert-butyl-4-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 368.56 g/mol, XLogP of 5.90, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylidene-5,5-ditert-butyl-4-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 57347173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).