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

C29H45F2NO2 — CID 162761332

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

trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-4-[(3S)-3-(1,1-difluoroethyl)pyrrolidin-1-yl]butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol (PubChem CID 162761332) has the molecular formula C29H45F2NO2 and a molecular weight of 477.68 g/mol. Its IUPAC name is trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-4-[(3S)-3-(1,1-difluoroethyl)pyrrolidin-1-yl]butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol.

Molecular Properties

• Compound Name: trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-4-[(3S)-3-(1,1-difluoroethyl)pyrrolidin-1-yl]butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
• PubChem CID: 162761332
• Molecular Formula: C29H45F2NO2
• Molecular Weight: 477.68 g/mol
• Exact Mass: 477.34
• IUPAC Name: trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-4-[(3S)-3-(1,1-difluoroethyl)pyrrolidin-1-yl]butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
• SMILES: C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)CCN4CC[C@H](C(C)(F)F)C4)CC[C@@H]23)C[C@H]1O
• InChI: InChI=1S/C29H45F2NO2/c1-19(11-14-32-15-12-23(18-32)29(4,30)31)24-9-10-25-22(6-5-13-28(24,25)3)8-7-21-16-26(33)20(2)27(34)17-21/h7-8,19,23-27,33-34H,2,5-6,9-18H2,1,3-4H3/b22-8+/t19-,23+,24-,25+,26-,27-,28-/m1/s1
• InChIKey: FLKMTZAHTBNNGU-YHGFYHDNSA-N
• XLogP: 6.13
• TPSA: 43.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.68
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-4-[(3S)-3-(1,1-difluoroethyl)pyrrolidin-1-yl]butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol (CID 162761332) is trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-4-[(3S)-3-(1,1-difluoroethyl)pyrrolidin-1-yl]butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol.

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

The canonical SMILES for trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-4-[(3S)-3-(1,1-difluoroethyl)pyrrolidin-1-yl]butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol is C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)CCN4CC[C@H](C(C)(F)F)C4)CC[C@@H]23)C[C@H]1O.

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

The InChIKey is FLKMTZAHTBNNGU-YHGFYHDNSA-N. The full InChI is InChI=1S/C29H45F2NO2/c1-19(11-14-32-15-12-23(18-32)29(4,30)31)24-9-10-25-22(6-5-13-28(24,25)3)8-7-21-16-26(33)20(2)27(34)17-21/h7-8,19,23-27,33-34H,2,5-6,9-18H2,1,3-4H3/b22-8+/t19-,23+,24-,25+,26-,27-,28-/m1/s1.

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

trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-4-[(3S)-3-(1,1-difluoroethyl)pyrrolidin-1-yl]butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol has a molecular weight of 477.68 g/mol, XLogP of 6.13, 6 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)-1-[(2R)-4-[(3S)-3-(1,1-difluoroethyl)pyrrolidin-1-yl]butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol is sourced from PubChem (CID 162761332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).