(3E,4aS,5R,6R,8aR)-6-hydroxy-1,1,4a,6-tetramethyl-3-[[4-[[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]phenyl]methylidene]-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-5,7,8,8a-tetrahydro-4H-naphthalen-2-one

C47H60F3N3O3 — CID 127033411

About (3E,4aS,5R,6R,8aR)-6-hydroxy-1,1,4a,6-tetramethyl-3-[[4-[[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]phenyl]methylidene]-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-5,7,8,8a-tetrahydro-4H-naphthalen-2-one

(3E,4aS,5R,6R,8aR)-6-hydroxy-1,1,4a,6-tetramethyl-3-[[4-[[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]phenyl]methylidene]-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-5,7,8,8a-tetrahydro-4H-naphthalen-2-one (PubChem CID 127033411) has the molecular formula C47H60F3N3O3 and a molecular weight of 772.01 g/mol. Its IUPAC name is (3E,4aS,5R,6R,8aR)-6-hydroxy-1,1,4a,6-tetramethyl-3-[[4-[[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]phenyl]methylidene]-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-5,7,8,8a-tetrahydro-4H-naphthalen-2-one.

Molecular Properties

• Compound Name: (3E,4aS,5R,6R,8aR)-6-hydroxy-1,1,4a,6-tetramethyl-3-[[4-[[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]phenyl]methylidene]-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-5,7,8,8a-tetrahydro-4H-naphthalen-2-one
• PubChem CID: 127033411
• Molecular Formula: C47H60F3N3O3
• Molecular Weight: 772.01 g/mol
• Exact Mass: 771.46
• IUPAC Name: (3E,4aS,5R,6R,8aR)-6-hydroxy-1,1,4a,6-tetramethyl-3-[[4-[[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]phenyl]methylidene]-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-5,7,8,8a-tetrahydro-4H-naphthalen-2-one
• SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@@H]1[C@@]2(C)C/C(=C\c3ccc(OCc4cn(-c5cccc(C(F)(F)F)c5)nn4)cc3)C(=O)C(C)(C)[C@@H]2CC[C@@]1(C)O
• InChI: InChI=1S/C47H60F3N3O3/c1-32(2)13-9-14-33(3)15-10-16-34(4)17-11-20-42-45(7)29-36(43(54)44(5,6)41(45)25-26-46(42,8)55)27-35-21-23-40(24-22-35)56-31-38-30-53(52-51-38)39-19-12-18-37(28-39)47(48,49)50/h12-13,15,17-19,21-24,27-28,30,41-42,55H,9-11,14,16,20,25-26,29,31H2,1-8H3/b33-15+,34-17+,36-27+/t41-,42+,45-,46+/m0/s1
• InChIKey: WZVXGNGCNNOHHH-QZZCECCHSA-N
• XLogP: 12.23
• TPSA: 77.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.01
LogP ≤ 5	12.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3E,4aS,5R,6R,8aR)-6-hydroxy-1,1,4a,6-tetramethyl-3-[[4-[[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]phenyl]methylidene]-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-5,7,8,8a-tetrahydro-4H-naphthalen-2-one?

The IUPAC name of (3E,4aS,5R,6R,8aR)-6-hydroxy-1,1,4a,6-tetramethyl-3-[[4-[[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]phenyl]methylidene]-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-5,7,8,8a-tetrahydro-4H-naphthalen-2-one (CID 127033411) is (3E,4aS,5R,6R,8aR)-6-hydroxy-1,1,4a,6-tetramethyl-3-[[4-[[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]phenyl]methylidene]-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-5,7,8,8a-tetrahydro-4H-naphthalen-2-one.

What is the SMILES notation for (3E,4aS,5R,6R,8aR)-6-hydroxy-1,1,4a,6-tetramethyl-3-[[4-[[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]phenyl]methylidene]-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-5,7,8,8a-tetrahydro-4H-naphthalen-2-one?

The canonical SMILES for (3E,4aS,5R,6R,8aR)-6-hydroxy-1,1,4a,6-tetramethyl-3-[[4-[[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]phenyl]methylidene]-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-5,7,8,8a-tetrahydro-4H-naphthalen-2-one is CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@@H]1[C@@]2(C)C/C(=C\c3ccc(OCc4cn(-c5cccc(C(F)(F)F)c5)nn4)cc3)C(=O)C(C)(C)[C@@H]2CC[C@@]1(C)O.

What is the InChIKey of (3E,4aS,5R,6R,8aR)-6-hydroxy-1,1,4a,6-tetramethyl-3-[[4-[[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]phenyl]methylidene]-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-5,7,8,8a-tetrahydro-4H-naphthalen-2-one?

The InChIKey is WZVXGNGCNNOHHH-QZZCECCHSA-N. The full InChI is InChI=1S/C47H60F3N3O3/c1-32(2)13-9-14-33(3)15-10-16-34(4)17-11-20-42-45(7)29-36(43(54)44(5,6)41(45)25-26-46(42,8)55)27-35-21-23-40(24-22-35)56-31-38-30-53(52-51-38)39-19-12-18-37(28-39)47(48,49)50/h12-13,15,17-19,21-24,27-28,30,41-42,55H,9-11,14,16,20,25-26,29,31H2,1-8H3/b33-15+,34-17+,36-27+/t41-,42+,45-,46+/m0/s1.

What are the key properties of (3E,4aS,5R,6R,8aR)-6-hydroxy-1,1,4a,6-tetramethyl-3-[[4-[[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]phenyl]methylidene]-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-5,7,8,8a-tetrahydro-4H-naphthalen-2-one?

(3E,4aS,5R,6R,8aR)-6-hydroxy-1,1,4a,6-tetramethyl-3-[[4-[[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]phenyl]methylidene]-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-5,7,8,8a-tetrahydro-4H-naphthalen-2-one has a molecular weight of 772.01 g/mol, XLogP of 12.23, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,4aS,5R,6R,8aR)-6-hydroxy-1,1,4a,6-tetramethyl-3-[[4-[[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]phenyl]methylidene]-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-5,7,8,8a-tetrahydro-4H-naphthalen-2-one is sourced from PubChem (CID 127033411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).