[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (Z)-octadec-9-enoate;2,2,2-trifluoroacetaldehyde

C37H52F3NO6 — CID 157460003

About [(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (Z)-octadec-9-enoate;2,2,2-trifluoroacetaldehyde

[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (Z)-octadec-9-enoate;2,2,2-trifluoroacetaldehyde (PubChem CID 157460003) has the molecular formula C37H52F3NO6 and a molecular weight of 663.82 g/mol. Its IUPAC name is [(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (Z)-octadec-9-enoate;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: [(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (Z)-octadec-9-enoate;2,2,2-trifluoroacetaldehyde
• PubChem CID: 157460003
• Molecular Formula: C37H52F3NO6
• Molecular Weight: 663.82 g/mol
• Exact Mass: 663.37
• IUPAC Name: [(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (Z)-octadec-9-enoate;2,2,2-trifluoroacetaldehyde
• SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5.O=CC(F)(F)F
• InChI: InChI=1S/C35H51NO5.C2HF3O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-30(38)40-28-21-22-35(39)29-25-26-19-20-27(37)32-31(26)34(35,33(28)41-32)23-24-36(29)2;3-2(4,5)1-6/h10-11,19-21,29,33,37,39H,3-9,12-18,22-25H2,1-2H3;1H/b11-10-;/t29-,33+,34+,35-;/m1./s1
• InChIKey: BTUQFRVGWYRNPU-HVJBXPSISA-N
• XLogP: 8.00
• TPSA: 96.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.82
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (Z)-octadec-9-enoate;2,2,2-trifluoroacetaldehyde?

The IUPAC name of [(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (Z)-octadec-9-enoate;2,2,2-trifluoroacetaldehyde (CID 157460003) is [(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (Z)-octadec-9-enoate;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for [(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (Z)-octadec-9-enoate;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for [(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (Z)-octadec-9-enoate;2,2,2-trifluoroacetaldehyde is CCCCCCCC/C=C\CCCCCCCC(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5.O=CC(F)(F)F.

What is the InChIKey of [(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (Z)-octadec-9-enoate;2,2,2-trifluoroacetaldehyde?

The InChIKey is BTUQFRVGWYRNPU-HVJBXPSISA-N. The full InChI is InChI=1S/C35H51NO5.C2HF3O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-30(38)40-28-21-22-35(39)29-25-26-19-20-27(37)32-31(26)34(35,33(28)41-32)23-24-36(29)2;3-2(4,5)1-6/h10-11,19-21,29,33,37,39H,3-9,12-18,22-25H2,1-2H3;1H/b11-10-;/t29-,33+,34+,35-;/m1./s1.

What are the key properties of [(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (Z)-octadec-9-enoate;2,2,2-trifluoroacetaldehyde?

[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (Z)-octadec-9-enoate;2,2,2-trifluoroacetaldehyde has a molecular weight of 663.82 g/mol, XLogP of 8.00, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (Z)-octadec-9-enoate;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 157460003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).