tert-butyl 5-[2-[(9,10-diformyloxy-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)methyl]-1,1,1-trifluoro-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

C39H52F6O12 — CID 23399647

About tert-butyl 5-[2-[(9,10-diformyloxy-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)methyl]-1,1,1-trifluoro-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-[2-[(9,10-diformyloxy-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)methyl]-1,1,1-trifluoro-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 23399647) has the molecular formula C39H52F6O12 and a molecular weight of 826.82 g/mol. Its IUPAC name is tert-butyl 5-[2-[(9,10-diformyloxy-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)methyl]-1,1,1-trifluoro-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-[2-[(9,10-diformyloxy-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)methyl]-1,1,1-trifluoro-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: 23399647
• Molecular Formula: C39H52F6O12
• Molecular Weight: 826.82 g/mol
• Exact Mass: 826.34
• IUPAC Name: tert-butyl 5-[2-[(9,10-diformyloxy-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)methyl]-1,1,1-trifluoro-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)C1CC3C(OC=O)C1OC=O)(C(=O)OC)C(F)(F)F)C1CC(C(=O)OC(C)(C)C)C2C1)C(F)(F)F
• InChI: InChI=1S/C39H52F6O12/c1-17-8-20-22-11-24(31(54-16-47)30(22)53-15-46)29(20)55-26(17)14-37(34(50)52-7,39(43,44)45)25-12-19-18-9-21(23(10-18)32(48)57-35(2,3)4)28(19)56-27(25)13-36(5,33(49)51-6)38(40,41)42/h15-31H,8-14H2,1-7H3
• InChIKey: PVFZXUGJAHXLMH-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 149.96 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	826.82
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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-[2-[(9,10-diformyloxy-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)methyl]-1,1,1-trifluoro-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-[2-[(9,10-diformyloxy-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)methyl]-1,1,1-trifluoro-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 23399647) is tert-butyl 5-[2-[(9,10-diformyloxy-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)methyl]-1,1,1-trifluoro-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-[2-[(9,10-diformyloxy-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)methyl]-1,1,1-trifluoro-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-[2-[(9,10-diformyloxy-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)methyl]-1,1,1-trifluoro-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)C1CC3C(OC=O)C1OC=O)(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-[2-[(9,10-diformyloxy-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)methyl]-1,1,1-trifluoro-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 PVFZXUGJAHXLMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H52F6O12/c1-17-8-20-22-11-24(31(54-16-47)30(22)53-15-46)29(20)55-26(17)14-37(34(50)52-7,39(43,44)45)25-12-19-18-9-21(23(10-18)32(48)57-35(2,3)4)28(19)56-27(25)13-36(5,33(49)51-6)38(40,41)42/h15-31H,8-14H2,1-7H3.

What are the key properties of tert-butyl 5-[2-[(9,10-diformyloxy-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)methyl]-1,1,1-trifluoro-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-[2-[(9,10-diformyloxy-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)methyl]-1,1,1-trifluoro-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 826.82 g/mol, XLogP of 5.76, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[2-[(9,10-diformyloxy-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)methyl]-1,1,1-trifluoro-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 23399647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).