trans-(1R,3S)-5-[2-[(1R,7aR)-7a-methyl-1-[11,11,11-trideuterio-1,1,1-trifluoro-2,10-dihydroxy-6-methyl-10-(trideuteriomethyl)-2-(trifluoromethyl)undec-3-en-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

C33H48F6O4 — CID 91124579

About trans-(1R,3S)-5-[2-[(1R,7aR)-7a-methyl-1-[11,11,11-trideuterio-1,1,1-trifluoro-2,10-dihydroxy-6-methyl-10-(trideuteriomethyl)-2-(trifluoromethyl)undec-3-en-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

trans-(1R,3S)-5-[2-[(1R,7aR)-7a-methyl-1-[11,11,11-trideuterio-1,1,1-trifluoro-2,10-dihydroxy-6-methyl-10-(trideuteriomethyl)-2-(trifluoromethyl)undec-3-en-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (PubChem CID 91124579) has the molecular formula C33H48F6O4 and a molecular weight of 628.77 g/mol. Its IUPAC name is trans-(1R,3S)-5-[2-[(1R,7aR)-7a-methyl-1-[11,11,11-trideuterio-1,1,1-trifluoro-2,10-dihydroxy-6-methyl-10-(trideuteriomethyl)-2-(trifluoromethyl)undec-3-en-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol.

Molecular Properties

• Compound Name: trans-(1R,3S)-5-[2-[(1R,7aR)-7a-methyl-1-[11,11,11-trideuterio-1,1,1-trifluoro-2,10-dihydroxy-6-methyl-10-(trideuteriomethyl)-2-(trifluoromethyl)undec-3-en-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
• PubChem CID: 91124579
• Molecular Formula: C33H48F6O4
• Molecular Weight: 628.77 g/mol
• Exact Mass: 628.38
• IUPAC Name: trans-(1R,3S)-5-[2-[(1R,7aR)-7a-methyl-1-[11,11,11-trideuterio-1,1,1-trifluoro-2,10-dihydroxy-6-methyl-10-(trideuteriomethyl)-2-(trifluoromethyl)undec-3-en-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
• SMILES: [2H]C([2H])([2H])C(O)(CCCC(C)(CC=CC(O)(C(F)(F)F)C(F)(F)F)[C@H]1CCC2C(=CC=C3C[C@@H](O)C[C@H](O)C3=C)CCC[C@@]21C)C([2H])([2H])[2H]
• InChI: InChI=1S/C33H48F6O4/c1-21-23(19-24(40)20-26(21)41)11-10-22-9-6-17-30(5)25(22)12-13-27(30)29(4,15-7-14-28(2,3)42)16-8-18-31(43,32(34,35)36)33(37,38)39/h8,10-11,18,24-27,40-43H,1,6-7,9,12-17,19-20H2,2-5H3/t24-,25?,26+,27-,29?,30+/m1/s1/i2D3,3D3
• InChIKey: NGCBFJZTDLNMNW-BLIJKKCNSA-N
• XLogP: 7.88
• TPSA: 80.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.77
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S)-5-[2-[(1R,7aR)-7a-methyl-1-[11,11,11-trideuterio-1,1,1-trifluoro-2,10-dihydroxy-6-methyl-10-(trideuteriomethyl)-2-(trifluoromethyl)undec-3-en-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?

The IUPAC name of trans-(1R,3S)-5-[2-[(1R,7aR)-7a-methyl-1-[11,11,11-trideuterio-1,1,1-trifluoro-2,10-dihydroxy-6-methyl-10-(trideuteriomethyl)-2-(trifluoromethyl)undec-3-en-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (CID 91124579) is trans-(1R,3S)-5-[2-[(1R,7aR)-7a-methyl-1-[11,11,11-trideuterio-1,1,1-trifluoro-2,10-dihydroxy-6-methyl-10-(trideuteriomethyl)-2-(trifluoromethyl)undec-3-en-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol.

What is the SMILES notation for trans-(1R,3S)-5-[2-[(1R,7aR)-7a-methyl-1-[11,11,11-trideuterio-1,1,1-trifluoro-2,10-dihydroxy-6-methyl-10-(trideuteriomethyl)-2-(trifluoromethyl)undec-3-en-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?

The canonical SMILES for trans-(1R,3S)-5-[2-[(1R,7aR)-7a-methyl-1-[11,11,11-trideuterio-1,1,1-trifluoro-2,10-dihydroxy-6-methyl-10-(trideuteriomethyl)-2-(trifluoromethyl)undec-3-en-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol is [2H]C([2H])([2H])C(O)(CCCC(C)(CC=CC(O)(C(F)(F)F)C(F)(F)F)[C@H]1CCC2C(=CC=C3C[C@@H](O)C[C@H](O)C3=C)CCC[C@@]21C)C([2H])([2H])[2H].

What is the InChIKey of trans-(1R,3S)-5-[2-[(1R,7aR)-7a-methyl-1-[11,11,11-trideuterio-1,1,1-trifluoro-2,10-dihydroxy-6-methyl-10-(trideuteriomethyl)-2-(trifluoromethyl)undec-3-en-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?

The InChIKey is NGCBFJZTDLNMNW-BLIJKKCNSA-N. The full InChI is InChI=1S/C33H48F6O4/c1-21-23(19-24(40)20-26(21)41)11-10-22-9-6-17-30(5)25(22)12-13-27(30)29(4,15-7-14-28(2,3)42)16-8-18-31(43,32(34,35)36)33(37,38)39/h8,10-11,18,24-27,40-43H,1,6-7,9,12-17,19-20H2,2-5H3/t24-,25?,26+,27-,29?,30+/m1/s1/i2D3,3D3.

What are the key properties of trans-(1R,3S)-5-[2-[(1R,7aR)-7a-methyl-1-[11,11,11-trideuterio-1,1,1-trifluoro-2,10-dihydroxy-6-methyl-10-(trideuteriomethyl)-2-(trifluoromethyl)undec-3-en-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?

trans-(1R,3S)-5-[2-[(1R,7aR)-7a-methyl-1-[11,11,11-trideuterio-1,1,1-trifluoro-2,10-dihydroxy-6-methyl-10-(trideuteriomethyl)-2-(trifluoromethyl)undec-3-en-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol has a molecular weight of 628.77 g/mol, XLogP of 7.88, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,3S)-5-[2-[(1R,7aR)-7a-methyl-1-[11,11,11-trideuterio-1,1,1-trifluoro-2,10-dihydroxy-6-methyl-10-(trideuteriomethyl)-2-(trifluoromethyl)undec-3-en-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol is sourced from PubChem (CID 91124579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).