(1R,3R,4R,6S)-5,5,6-trimethyl-3-[(1R,2R,4R,5R)-5,6,6-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptan-2-one

C20H30O2 — CID 50903533

IUPAC(1R,3R,4R,6S)-5,5,6-trimethyl-3-[(1R,2R,4R,5R)-5,6,6-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptan-2-one
SMILESC[C@@H]1[C@H]2C[C@H]([C@H]([C@@H]3C(=O)[C@@H]4C[C@H]3C(C)(C)[C@H]4C)C2=O)C1(C)C
InChIInChI=1S/C20H30O2/c1-9-11-7-13(19(9,3)4)15(17(11)21)16-14-8-12(18(16)22)10(2)20(14,5)6/h9-16H,7-8H2,1-6H3/t9-,10+,11-,12-,13-,14-,15-,16-/m1/s1
InChIKeyCTEHDPNSLFXLOZ-JBGZLPESSA-N
MW302.46 g/mol
LogP3.98
Rot. Bonds1

About (1R,3R,4R,6S)-5,5,6-trimethyl-3-[(1R,2R,4R,5R)-5,6,6-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptan-2-one

(1R,3R,4R,6S)-5,5,6-trimethyl-3-[(1R,2R,4R,5R)-5,6,6-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptan-2-one (PubChem CID 50903533) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is (1R,3R,4R,6S)-5,5,6-trimethyl-3-[(1R,2R,4R,5R)-5,6,6-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1R,3R,4R,6S)-5,5,6-trimethyl-3-[(1R,2R,4R,5R)-5,6,6-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptan-2-one
PubChem CID50903533
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name(1R,3R,4R,6S)-5,5,6-trimethyl-3-[(1R,2R,4R,5R)-5,6,6-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptan-2-one
SMILESC[C@@H]1[C@H]2C[C@H]([C@H]([C@@H]3C(=O)[C@@H]4C[C@H]3C(C)(C)[C@H]4C)C2=O)C1(C)C
InChIInChI=1S/C20H30O2/c1-9-11-7-13(19(9,3)4)15(17(11)21)16-14-8-12(18(16)22)10(2)20(14,5)6/h9-16H,7-8H2,1-6H3/t9-,10+,11-,12-,13-,14-,15-,16-/m1/s1
InChIKeyCTEHDPNSLFXLOZ-JBGZLPESSA-N
XLogP3.98
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1R,3R,4R,6S)-5,5,6-trimethyl-3-[(1R,2R,4R,5R)-5,6,6-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]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 (1R,3R,4R,6S)-5,5,6-trimethyl-3-[(1R,2R,4R,5R)-5,6,6-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1R,3R,4R,6S)-5,5,6-trimethyl-3-[(1R,2R,4R,5R)-5,6,6-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptan-2-one (CID 50903533) is (1R,3R,4R,6S)-5,5,6-trimethyl-3-[(1R,2R,4R,5R)-5,6,6-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1R,3R,4R,6S)-5,5,6-trimethyl-3-[(1R,2R,4R,5R)-5,6,6-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1R,3R,4R,6S)-5,5,6-trimethyl-3-[(1R,2R,4R,5R)-5,6,6-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptan-2-one is C[C@@H]1[C@H]2C[C@H]([C@H]([C@@H]3C(=O)[C@@H]4C[C@H]3C(C)(C)[C@H]4C)C2=O)C1(C)C.
What is the InChIKey of (1R,3R,4R,6S)-5,5,6-trimethyl-3-[(1R,2R,4R,5R)-5,6,6-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptan-2-one?
The InChIKey is CTEHDPNSLFXLOZ-JBGZLPESSA-N. The full InChI is InChI=1S/C20H30O2/c1-9-11-7-13(19(9,3)4)15(17(11)21)16-14-8-12(18(16)22)10(2)20(14,5)6/h9-16H,7-8H2,1-6H3/t9-,10+,11-,12-,13-,14-,15-,16-/m1/s1.
What are the key properties of (1R,3R,4R,6S)-5,5,6-trimethyl-3-[(1R,2R,4R,5R)-5,6,6-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptan-2-one?
(1R,3R,4R,6S)-5,5,6-trimethyl-3-[(1R,2R,4R,5R)-5,6,6-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptan-2-one has a molecular weight of 302.46 g/mol, XLogP of 3.98, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4R,6S)-5,5,6-trimethyl-3-[(1R,2R,4R,5R)-5,6,6-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 50903533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).