tert-butyl 5-[1,1,1-trifluoro-2-[(10-formyloxy-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

C38H52F6O10 — CID 23399646

About tert-butyl 5-[1,1,1-trifluoro-2-[(10-formyloxy-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-formyloxy-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 23399646) has the molecular formula C38H52F6O10 and a molecular weight of 782.81 g/mol. Its IUPAC name is tert-butyl 5-[1,1,1-trifluoro-2-[(10-formyloxy-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-formyloxy-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: 23399646
• Molecular Formula: C38H52F6O10
• Molecular Weight: 782.81 g/mol
• Exact Mass: 782.35
• IUPAC Name: tert-butyl 5-[1,1,1-trifluoro-2-[(10-formyloxy-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(CC1OC3C(CC1C)C1CC(OC=O)C3C1)(C(=O)OC)C(F)(F)F)C1CC(C(=O)OC(C)(C)C)C2C1)C(F)(F)F
• InChI: InChI=1S/C38H52F6O10/c1-17-8-20-19-11-24(26(12-19)51-16-45)30(20)52-27(17)15-36(33(48)50-7,38(42,43)44)25-13-21-18-9-22(23(10-18)31(46)54-34(2,3)4)29(21)53-28(25)14-35(5,32(47)49-6)37(39,40)41/h16-30H,8-15H2,1-7H3
• InChIKey: JDBYNRCJTIFCRG-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 123.66 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.81
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[1,1,1-trifluoro-2-[(10-formyloxy-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-formyloxy-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 23399646) is tert-butyl 5-[1,1,1-trifluoro-2-[(10-formyloxy-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-formyloxy-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-formyloxy-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(CC1OC3C(CC1C)C1CC(OC=O)C3C1)(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-formyloxy-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 JDBYNRCJTIFCRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H52F6O10/c1-17-8-20-19-11-24(26(12-19)51-16-45)30(20)52-27(17)15-36(33(48)50-7,38(42,43)44)25-13-21-18-9-22(23(10-18)31(46)54-34(2,3)4)29(21)53-28(25)14-35(5,32(47)49-6)37(39,40)41/h16-30H,8-15H2,1-7H3.

What are the key properties of tert-butyl 5-[1,1,1-trifluoro-2-[(10-formyloxy-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-formyloxy-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 782.81 g/mol, XLogP of 6.61, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[1,1,1-trifluoro-2-[(10-formyloxy-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 23399646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).