(Z,6R)-6-[(1R,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3-fluoro-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1,1,1-trifluoro-2,6,10-trimethylundec-3-ene-2,10-diol

C33H50F4O3 — CID 59274932

About (Z,6R)-6-[(1R,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3-fluoro-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1,1,1-trifluoro-2,6,10-trimethylundec-3-ene-2,10-diol

(Z,6R)-6-[(1R,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3-fluoro-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1,1,1-trifluoro-2,6,10-trimethylundec-3-ene-2,10-diol (PubChem CID 59274932) has the molecular formula C33H50F4O3 and a molecular weight of 570.75 g/mol. Its IUPAC name is (Z,6R)-6-[(1R,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3-fluoro-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1,1,1-trifluoro-2,6,10-trimethylundec-3-ene-2,10-diol.

Molecular Properties

• Compound Name: (Z,6R)-6-[(1R,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3-fluoro-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1,1,1-trifluoro-2,6,10-trimethylundec-3-ene-2,10-diol
• PubChem CID: 59274932
• Molecular Formula: C33H50F4O3
• Molecular Weight: 570.75 g/mol
• Exact Mass: 570.37
• IUPAC Name: (Z,6R)-6-[(1R,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3-fluoro-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1,1,1-trifluoro-2,6,10-trimethylundec-3-ene-2,10-diol
• SMILES: C=C1/C(=C\C=C2/CCC[C@@]3(C)C2CC[C@@H]3[C@@](C)(C/C=C\C(C)(O)C(F)(F)F)CCCC(C)(C)O)C[C@@H](O)C[C@@H]1F
• InChI: InChI=1S/C33H50F4O3/c1-22-24(20-25(38)21-27(22)34)12-11-23-10-7-18-31(5)26(23)13-14-28(31)30(4,16-8-15-29(2,3)39)17-9-19-32(6,40)33(35,36)37/h9,11-12,19,25-28,38-40H,1,7-8,10,13-18,20-21H2,2-6H3/b19-9-,23-11+,24-12-/t25-,26?,27+,28-,30-,31+,32?/m1/s1
• InChIKey: AFIVFEDYLWWOLY-POEQFIIWSA-N
• XLogP: 8.31
• TPSA: 60.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.75
LogP ≤ 5	8.31
H-Bond Donors ≤ 5	3
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 (Z,6R)-6-[(1R,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3-fluoro-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1,1,1-trifluoro-2,6,10-trimethylundec-3-ene-2,10-diol?

The IUPAC name of (Z,6R)-6-[(1R,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3-fluoro-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1,1,1-trifluoro-2,6,10-trimethylundec-3-ene-2,10-diol (CID 59274932) is (Z,6R)-6-[(1R,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3-fluoro-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1,1,1-trifluoro-2,6,10-trimethylundec-3-ene-2,10-diol.

What is the SMILES notation for (Z,6R)-6-[(1R,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3-fluoro-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1,1,1-trifluoro-2,6,10-trimethylundec-3-ene-2,10-diol?

The canonical SMILES for (Z,6R)-6-[(1R,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3-fluoro-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1,1,1-trifluoro-2,6,10-trimethylundec-3-ene-2,10-diol is C=C1/C(=C\C=C2/CCC[C@@]3(C)C2CC[C@@H]3[C@@](C)(C/C=C\C(C)(O)C(F)(F)F)CCCC(C)(C)O)C[C@@H](O)C[C@@H]1F.

What is the InChIKey of (Z,6R)-6-[(1R,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3-fluoro-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1,1,1-trifluoro-2,6,10-trimethylundec-3-ene-2,10-diol?

The InChIKey is AFIVFEDYLWWOLY-POEQFIIWSA-N. The full InChI is InChI=1S/C33H50F4O3/c1-22-24(20-25(38)21-27(22)34)12-11-23-10-7-18-31(5)26(23)13-14-28(31)30(4,16-8-15-29(2,3)39)17-9-19-32(6,40)33(35,36)37/h9,11-12,19,25-28,38-40H,1,7-8,10,13-18,20-21H2,2-6H3/b19-9-,23-11+,24-12-/t25-,26?,27+,28-,30-,31+,32?/m1/s1.

What are the key properties of (Z,6R)-6-[(1R,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3-fluoro-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1,1,1-trifluoro-2,6,10-trimethylundec-3-ene-2,10-diol?

(Z,6R)-6-[(1R,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3-fluoro-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1,1,1-trifluoro-2,6,10-trimethylundec-3-ene-2,10-diol has a molecular weight of 570.75 g/mol, XLogP of 8.31, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z,6R)-6-[(1R,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3-fluoro-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1,1,1-trifluoro-2,6,10-trimethylundec-3-ene-2,10-diol is sourced from PubChem (CID 59274932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).