tert-butyl 5-[1,1,1-trifluoro-2-[(10-hydroxy-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)methyl]-3-methoxy-3-oxopropan-2-yl]-4-(3,3,3-trifluoro-2-methoxycarbonyl-2-methylpropyl)-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate

C37H52F6O9 — CID 23399645

About tert-butyl 5-[1,1,1-trifluoro-2-[(10-hydroxy-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)methyl]-3-methoxy-3-oxopropan-2-yl]-4-(3,3,3-trifluoro-2-methoxycarbonyl-2-methylpropyl)-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate

tert-butyl 5-[1,1,1-trifluoro-2-[(10-hydroxy-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)methyl]-3-methoxy-3-oxopropan-2-yl]-4-(3,3,3-trifluoro-2-methoxycarbonyl-2-methylpropyl)-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate (PubChem CID 23399645) has the molecular formula C37H52F6O9 and a molecular weight of 754.80 g/mol. Its IUPAC name is tert-butyl 5-[1,1,1-trifluoro-2-[(10-hydroxy-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)methyl]-3-methoxy-3-oxopropan-2-yl]-4-(3,3,3-trifluoro-2-methoxycarbonyl-2-methylpropyl)-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-[1,1,1-trifluoro-2-[(10-hydroxy-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)methyl]-3-methoxy-3-oxopropan-2-yl]-4-(3,3,3-trifluoro-2-methoxycarbonyl-2-methylpropyl)-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate
• PubChem CID: 23399645
• Molecular Formula: C37H52F6O9
• Molecular Weight: 754.80 g/mol
• Exact Mass: 754.35
• IUPAC Name: tert-butyl 5-[1,1,1-trifluoro-2-[(10-hydroxy-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)methyl]-3-methoxy-3-oxopropan-2-yl]-4-(3,3,3-trifluoro-2-methoxycarbonyl-2-methylpropyl)-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate
• SMILES: COC(=O)C(C)(CC1OC2C(CC1C(CC1OC3C4CC(CC4O)C3CC1C)(C(=O)OC)C(F)(F)F)C1CC(C(=O)OC(C)(C)C)C2C1)C(F)(F)F
• InChI: InChI=1S/C37H52F6O9/c1-16-8-19-18-11-23(25(44)12-18)29(19)50-26(16)15-35(32(47)49-7,37(41,42)43)24-13-20-17-9-21(22(10-17)30(45)52-33(2,3)4)28(20)51-27(24)14-34(5,31(46)48-6)36(38,39)40/h16-29,44H,8-15H2,1-7H3
• InChIKey: BYYUNJOIKJPQFF-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 117.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.80
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[1,1,1-trifluoro-2-[(10-hydroxy-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)methyl]-3-methoxy-3-oxopropan-2-yl]-4-(3,3,3-trifluoro-2-methoxycarbonyl-2-methylpropyl)-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate?

The IUPAC name of tert-butyl 5-[1,1,1-trifluoro-2-[(10-hydroxy-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)methyl]-3-methoxy-3-oxopropan-2-yl]-4-(3,3,3-trifluoro-2-methoxycarbonyl-2-methylpropyl)-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate (CID 23399645) is tert-butyl 5-[1,1,1-trifluoro-2-[(10-hydroxy-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)methyl]-3-methoxy-3-oxopropan-2-yl]-4-(3,3,3-trifluoro-2-methoxycarbonyl-2-methylpropyl)-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate.

What is the SMILES notation for tert-butyl 5-[1,1,1-trifluoro-2-[(10-hydroxy-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)methyl]-3-methoxy-3-oxopropan-2-yl]-4-(3,3,3-trifluoro-2-methoxycarbonyl-2-methylpropyl)-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate?

The canonical SMILES for tert-butyl 5-[1,1,1-trifluoro-2-[(10-hydroxy-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)methyl]-3-methoxy-3-oxopropan-2-yl]-4-(3,3,3-trifluoro-2-methoxycarbonyl-2-methylpropyl)-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate is COC(=O)C(C)(CC1OC2C(CC1C(CC1OC3C4CC(CC4O)C3CC1C)(C(=O)OC)C(F)(F)F)C1CC(C(=O)OC(C)(C)C)C2C1)C(F)(F)F.

What is the InChIKey of tert-butyl 5-[1,1,1-trifluoro-2-[(10-hydroxy-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)methyl]-3-methoxy-3-oxopropan-2-yl]-4-(3,3,3-trifluoro-2-methoxycarbonyl-2-methylpropyl)-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate?

The InChIKey is BYYUNJOIKJPQFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H52F6O9/c1-16-8-19-18-11-23(25(44)12-18)29(19)50-26(16)15-35(32(47)49-7,37(41,42)43)24-13-20-17-9-21(22(10-17)30(45)52-33(2,3)4)28(20)51-27(24)14-34(5,31(46)48-6)36(38,39)40/h16-29,44H,8-15H2,1-7H3.

What are the key properties of tert-butyl 5-[1,1,1-trifluoro-2-[(10-hydroxy-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)methyl]-3-methoxy-3-oxopropan-2-yl]-4-(3,3,3-trifluoro-2-methoxycarbonyl-2-methylpropyl)-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate?

tert-butyl 5-[1,1,1-trifluoro-2-[(10-hydroxy-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)methyl]-3-methoxy-3-oxopropan-2-yl]-4-(3,3,3-trifluoro-2-methoxycarbonyl-2-methylpropyl)-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate has a molecular weight of 754.80 g/mol, XLogP of 6.43, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[1,1,1-trifluoro-2-[(10-hydroxy-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)methyl]-3-methoxy-3-oxopropan-2-yl]-4-(3,3,3-trifluoro-2-methoxycarbonyl-2-methylpropyl)-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate is sourced from PubChem (CID 23399645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).