1,7,7-trimethyl-3-[[4-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)methyl]phenyl]methyl]bicyclo[2.2.1]heptan-2-one

C28H38O2 — CID 24810267

IUPAC1,7,7-trimethyl-3-[[4-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)methyl]phenyl]methyl]bicyclo[2.2.1]heptan-2-one
SMILESCC12CCC(C(Cc3ccc(CC4C(=O)C5(C)CCC4C5(C)C)cc3)C1=O)C2(C)C
InChIInChI=1S/C28H38O2/c1-25(2)21-11-13-27(25,5)23(29)19(21)15-17-7-9-18(10-8-17)16-20-22-12-14-28(6,24(20)30)26(22,3)4/h7-10,19-22H,11-16H2,1-6H3
InChIKeyIQJGEOGECCZVIP-UHFFFAOYSA-N
MW406.61 g/mol
LogP6.05
Rot. Bonds4

About 1,7,7-trimethyl-3-[[4-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)methyl]phenyl]methyl]bicyclo[2.2.1]heptan-2-one

1,7,7-trimethyl-3-[[4-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)methyl]phenyl]methyl]bicyclo[2.2.1]heptan-2-one (PubChem CID 24810267) has the molecular formula C28H38O2 and a molecular weight of 406.61 g/mol. Its IUPAC name is 1,7,7-trimethyl-3-[[4-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)methyl]phenyl]methyl]bicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name1,7,7-trimethyl-3-[[4-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)methyl]phenyl]methyl]bicyclo[2.2.1]heptan-2-one
PubChem CID24810267
Molecular FormulaC28H38O2
Molecular Weight406.61 g/mol
Exact Mass406.29
IUPAC Name1,7,7-trimethyl-3-[[4-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)methyl]phenyl]methyl]bicyclo[2.2.1]heptan-2-one
SMILESCC12CCC(C(Cc3ccc(CC4C(=O)C5(C)CCC4C5(C)C)cc3)C1=O)C2(C)C
InChIInChI=1S/C28H38O2/c1-25(2)21-11-13-27(25,5)23(29)19(21)15-17-7-9-18(10-8-17)16-20-22-12-14-28(6,24(20)30)26(22,3)4/h7-10,19-22H,11-16H2,1-6H3
InChIKeyIQJGEOGECCZVIP-UHFFFAOYSA-N
XLogP6.05
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.61
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1,7,7-trimethyl-3-[[4-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)methyl]phenyl]methyl]bicyclo[2.2.1]heptan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,7,7-trimethyl-3-[[4-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)methyl]phenyl]methyl]bicyclo[2.2.1]heptan-2-one?
The IUPAC name of 1,7,7-trimethyl-3-[[4-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)methyl]phenyl]methyl]bicyclo[2.2.1]heptan-2-one (CID 24810267) is 1,7,7-trimethyl-3-[[4-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)methyl]phenyl]methyl]bicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for 1,7,7-trimethyl-3-[[4-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)methyl]phenyl]methyl]bicyclo[2.2.1]heptan-2-one?
The canonical SMILES for 1,7,7-trimethyl-3-[[4-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)methyl]phenyl]methyl]bicyclo[2.2.1]heptan-2-one is CC12CCC(C(Cc3ccc(CC4C(=O)C5(C)CCC4C5(C)C)cc3)C1=O)C2(C)C.
What is the InChIKey of 1,7,7-trimethyl-3-[[4-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)methyl]phenyl]methyl]bicyclo[2.2.1]heptan-2-one?
The InChIKey is IQJGEOGECCZVIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O2/c1-25(2)21-11-13-27(25,5)23(29)19(21)15-17-7-9-18(10-8-17)16-20-22-12-14-28(6,24(20)30)26(22,3)4/h7-10,19-22H,11-16H2,1-6H3.
What are the key properties of 1,7,7-trimethyl-3-[[4-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)methyl]phenyl]methyl]bicyclo[2.2.1]heptan-2-one?
1,7,7-trimethyl-3-[[4-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)methyl]phenyl]methyl]bicyclo[2.2.1]heptan-2-one has a molecular weight of 406.61 g/mol, XLogP of 6.05, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7,7-trimethyl-3-[[4-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)methyl]phenyl]methyl]bicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 24810267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).