1,1,1,3,3,3-hexafluoropropan-2-yl 2-[(1S)-1-[(3aS,7aS)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethoxy]acetate

C26H32F6O5 — CID 87347083

About 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[(1S)-1-[(3aS,7aS)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethoxy]acetate

1,1,1,3,3,3-hexafluoropropan-2-yl 2-[(1S)-1-[(3aS,7aS)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethoxy]acetate (PubChem CID 87347083) has the molecular formula C26H32F6O5 and a molecular weight of 538.53 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[(1S)-1-[(3aS,7aS)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethoxy]acetate.

Molecular Properties

• Compound Name: 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[(1S)-1-[(3aS,7aS)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethoxy]acetate
• PubChem CID: 87347083
• Molecular Formula: C26H32F6O5
• Molecular Weight: 538.53 g/mol
• Exact Mass: 538.22
• IUPAC Name: 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[(1S)-1-[(3aS,7aS)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethoxy]acetate
• SMILES: C=C1C(=CC=C2CCC[C@]3(C)C([C@H](C)OCC(=O)OC(C(F)(F)F)C(F)(F)F)=CC[C@@H]23)C[C@@H](O)C[C@@H]1O
• InChI: InChI=1S/C26H32F6O5/c1-14-17(11-18(33)12-21(14)34)7-6-16-5-4-10-24(3)19(8-9-20(16)24)15(2)36-13-22(35)37-23(25(27,28)29)26(30,31)32/h6-8,15,18,20-21,23,33-34H,1,4-5,9-13H2,2-3H3/t15-,18+,20-,21-,24+/m0/s1
• InChIKey: HOPKNTYWHGCPHX-VNPYQEQNSA-N
• XLogP: 5.49
• TPSA: 75.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.53
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[(1S)-1-[(3aS,7aS)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethoxy]acetate?

The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[(1S)-1-[(3aS,7aS)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethoxy]acetate (CID 87347083) is 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[(1S)-1-[(3aS,7aS)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethoxy]acetate.

What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[(1S)-1-[(3aS,7aS)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethoxy]acetate?

The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[(1S)-1-[(3aS,7aS)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethoxy]acetate is C=C1C(=CC=C2CCC[C@]3(C)C([C@H](C)OCC(=O)OC(C(F)(F)F)C(F)(F)F)=CC[C@@H]23)C[C@@H](O)C[C@@H]1O.

What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[(1S)-1-[(3aS,7aS)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethoxy]acetate?

The InChIKey is HOPKNTYWHGCPHX-VNPYQEQNSA-N. The full InChI is InChI=1S/C26H32F6O5/c1-14-17(11-18(33)12-21(14)34)7-6-16-5-4-10-24(3)19(8-9-20(16)24)15(2)36-13-22(35)37-23(25(27,28)29)26(30,31)32/h6-8,15,18,20-21,23,33-34H,1,4-5,9-13H2,2-3H3/t15-,18+,20-,21-,24+/m0/s1.

What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[(1S)-1-[(3aS,7aS)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethoxy]acetate?

1,1,1,3,3,3-hexafluoropropan-2-yl 2-[(1S)-1-[(3aS,7aS)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethoxy]acetate has a molecular weight of 538.53 g/mol, XLogP of 5.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[(1S)-1-[(3aS,7aS)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethoxy]acetate is sourced from PubChem (CID 87347083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).