trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2S)-1-[(2S)-2-methylpiperidin-1-yl]propan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol

C27H45NO2 — CID 162761238

About trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2S)-1-[(2S)-2-methylpiperidin-1-yl]propan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol

trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2S)-1-[(2S)-2-methylpiperidin-1-yl]propan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol (PubChem CID 162761238) has the molecular formula C27H45NO2 and a molecular weight of 415.66 g/mol. Its IUPAC name is trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2S)-1-[(2S)-2-methylpiperidin-1-yl]propan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol.

Molecular Properties

• Compound Name: trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2S)-1-[(2S)-2-methylpiperidin-1-yl]propan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
• PubChem CID: 162761238
• Molecular Formula: C27H45NO2
• Molecular Weight: 415.66 g/mol
• Exact Mass: 415.35
• IUPAC Name: trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2S)-1-[(2S)-2-methylpiperidin-1-yl]propan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
• SMILES: C[C@H](CN1CCCC[C@@H]1C)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@]12C
• InChI: InChI=1S/C27H45NO2/c1-19(18-28-14-5-4-7-20(28)2)25-11-12-26-22(8-6-13-27(25,26)3)10-9-21-15-23(29)17-24(30)16-21/h9-10,19-20,23-26,29-30H,4-8,11-18H2,1-3H3/b22-10+/t19-,20+,23-,24-,25-,26+,27-/m1/s1
• InChIKey: PYGHMWRWFLTNSQ-QUCOAVCOSA-N
• XLogP: 5.47
• TPSA: 43.70 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	415.66
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2S)-1-[(2S)-2-methylpiperidin-1-yl]propan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol?

The IUPAC name of trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2S)-1-[(2S)-2-methylpiperidin-1-yl]propan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol (CID 162761238) is trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2S)-1-[(2S)-2-methylpiperidin-1-yl]propan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol.

What is the SMILES notation for trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2S)-1-[(2S)-2-methylpiperidin-1-yl]propan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol?

The canonical SMILES for trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2S)-1-[(2S)-2-methylpiperidin-1-yl]propan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol is C[C@H](CN1CCCC[C@@H]1C)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@]12C.

What is the InChIKey of trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2S)-1-[(2S)-2-methylpiperidin-1-yl]propan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol?

The InChIKey is PYGHMWRWFLTNSQ-QUCOAVCOSA-N. The full InChI is InChI=1S/C27H45NO2/c1-19(18-28-14-5-4-7-20(28)2)25-11-12-26-22(8-6-13-27(25,26)3)10-9-21-15-23(29)17-24(30)16-21/h9-10,19-20,23-26,29-30H,4-8,11-18H2,1-3H3/b22-10+/t19-,20+,23-,24-,25-,26+,27-/m1/s1.

What are the key properties of trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2S)-1-[(2S)-2-methylpiperidin-1-yl]propan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol?

trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2S)-1-[(2S)-2-methylpiperidin-1-yl]propan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol has a molecular weight of 415.66 g/mol, XLogP of 5.47, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2S)-1-[(2S)-2-methylpiperidin-1-yl]propan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol is sourced from PubChem (CID 162761238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).