(1R,2S,4R)-2-[[6-[[(1R,2S,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methyl]-2-pyridinyl]methyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol

C27H41NO2 — CID 101048174

About (1R,2S,4R)-2-[[6-[[(1R,2S,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methyl]-2-pyridinyl]methyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol

(1R,2S,4R)-2-[[6-[[(1R,2S,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methyl]-2-pyridinyl]methyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol (PubChem CID 101048174) has the molecular formula C27H41NO2 and a molecular weight of 411.63 g/mol. Its IUPAC name is (1R,2S,4R)-2-[[6-[[(1R,2S,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methyl]-2-pyridinyl]methyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol.

Molecular Properties

• Compound Name: (1R,2S,4R)-2-[[6-[[(1R,2S,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methyl]-2-pyridinyl]methyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
• PubChem CID: 101048174
• Molecular Formula: C27H41NO2
• Molecular Weight: 411.63 g/mol
• Exact Mass: 411.31
• IUPAC Name: (1R,2S,4R)-2-[[6-[[(1R,2S,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methyl]-2-pyridinyl]methyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
• SMILES: CC1(C)[C@@H]2CC[C@@]1(C)[C@@](O)(Cc1cccc(C[C@@]3(O)C[C@H]4CC[C@]3(C)C4(C)C)n1)C2
• InChI: InChI=1S/C27H41NO2/c1-22(2)18-10-12-24(22,5)26(29,14-18)16-20-8-7-9-21(28-20)17-27(30)15-19-11-13-25(27,6)23(19,3)4/h7-9,18-19,29-30H,10-17H2,1-6H3/t18-,19-,24-,25-,26+,27+/m1/s1
• InChIKey: MFIUIGCPKXBQRQ-XAYWJXQYSA-N
• XLogP: 5.32
• TPSA: 53.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.63
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R)-2-[[6-[[(1R,2S,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methyl]-2-pyridinyl]methyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol?

The IUPAC name of (1R,2S,4R)-2-[[6-[[(1R,2S,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methyl]-2-pyridinyl]methyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol (CID 101048174) is (1R,2S,4R)-2-[[6-[[(1R,2S,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methyl]-2-pyridinyl]methyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol.

What is the SMILES notation for (1R,2S,4R)-2-[[6-[[(1R,2S,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methyl]-2-pyridinyl]methyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol?

The canonical SMILES for (1R,2S,4R)-2-[[6-[[(1R,2S,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methyl]-2-pyridinyl]methyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol is CC1(C)[C@@H]2CC[C@@]1(C)[C@@](O)(Cc1cccc(C[C@@]3(O)C[C@H]4CC[C@]3(C)C4(C)C)n1)C2.

What is the InChIKey of (1R,2S,4R)-2-[[6-[[(1R,2S,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methyl]-2-pyridinyl]methyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol?

The InChIKey is MFIUIGCPKXBQRQ-XAYWJXQYSA-N. The full InChI is InChI=1S/C27H41NO2/c1-22(2)18-10-12-24(22,5)26(29,14-18)16-20-8-7-9-21(28-20)17-27(30)15-19-11-13-25(27,6)23(19,3)4/h7-9,18-19,29-30H,10-17H2,1-6H3/t18-,19-,24-,25-,26+,27+/m1/s1.

What are the key properties of (1R,2S,4R)-2-[[6-[[(1R,2S,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methyl]-2-pyridinyl]methyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol?

(1R,2S,4R)-2-[[6-[[(1R,2S,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methyl]-2-pyridinyl]methyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol has a molecular weight of 411.63 g/mol, XLogP of 5.32, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,4R)-2-[[6-[[(1R,2S,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methyl]-2-pyridinyl]methyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol is sourced from PubChem (CID 101048174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).