tert-butyl 5-methyl-4-[3,3,3-trifluoro-2-methyl-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]propyl]-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate

C29H39F3O7 — CID 23399654

IUPACtert-butyl 5-methyl-4-[3,3,3-trifluoro-2-methyl-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]propyl]-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate
SMILESCC1CC2C3CC(C(=O)OC(C)(C)C)C(C3)C2OC1CC(C)(C(=O)OC1C2CC3C(=O)OC1C3C2)C(F)(F)F
InChIInChI=1S/C29H39F3O7/c1-12-6-15-13-7-16(19(8-13)25(34)39-27(2,3)4)22(15)36-20(12)11-28(5,29(30,31)32)26(35)38-21-14-9-17-18(10-14)24(33)37-23(17)21/h12-23H,6-11H2,1-5H3
InChIKeyFDFCAPJEQCBHCF-UHFFFAOYSA-N
MW556.62 g/mol
LogP4.85
Rot. Bonds5

About tert-butyl 5-methyl-4-[3,3,3-trifluoro-2-methyl-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]propyl]-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate

tert-butyl 5-methyl-4-[3,3,3-trifluoro-2-methyl-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]propyl]-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate (PubChem CID 23399654) has the molecular formula C29H39F3O7 and a molecular weight of 556.62 g/mol. Its IUPAC name is tert-butyl 5-methyl-4-[3,3,3-trifluoro-2-methyl-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]propyl]-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-methyl-4-[3,3,3-trifluoro-2-methyl-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]propyl]-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate
PubChem CID23399654
Molecular FormulaC29H39F3O7
Molecular Weight556.62 g/mol
Exact Mass556.26
IUPAC Nametert-butyl 5-methyl-4-[3,3,3-trifluoro-2-methyl-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]propyl]-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate
SMILESCC1CC2C3CC(C(=O)OC(C)(C)C)C(C3)C2OC1CC(C)(C(=O)OC1C2CC3C(=O)OC1C3C2)C(F)(F)F
InChIInChI=1S/C29H39F3O7/c1-12-6-15-13-7-16(19(8-13)25(34)39-27(2,3)4)22(15)36-20(12)11-28(5,29(30,31)32)26(35)38-21-14-9-17-18(10-14)24(33)37-23(17)21/h12-23H,6-11H2,1-5H3
InChIKeyFDFCAPJEQCBHCF-UHFFFAOYSA-N
XLogP4.85
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.62
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 5-methyl-4-[3,3,3-trifluoro-2-methyl-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]propyl]-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-methyl-4-[3,3,3-trifluoro-2-methyl-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]propyl]-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate?
The IUPAC name of tert-butyl 5-methyl-4-[3,3,3-trifluoro-2-methyl-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]propyl]-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate (CID 23399654) is tert-butyl 5-methyl-4-[3,3,3-trifluoro-2-methyl-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]propyl]-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate.
What is the SMILES notation for tert-butyl 5-methyl-4-[3,3,3-trifluoro-2-methyl-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]propyl]-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate?
The canonical SMILES for tert-butyl 5-methyl-4-[3,3,3-trifluoro-2-methyl-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]propyl]-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate is CC1CC2C3CC(C(=O)OC(C)(C)C)C(C3)C2OC1CC(C)(C(=O)OC1C2CC3C(=O)OC1C3C2)C(F)(F)F.
What is the InChIKey of tert-butyl 5-methyl-4-[3,3,3-trifluoro-2-methyl-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]propyl]-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate?
The InChIKey is FDFCAPJEQCBHCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39F3O7/c1-12-6-15-13-7-16(19(8-13)25(34)39-27(2,3)4)22(15)36-20(12)11-28(5,29(30,31)32)26(35)38-21-14-9-17-18(10-14)24(33)37-23(17)21/h12-23H,6-11H2,1-5H3.
What are the key properties of tert-butyl 5-methyl-4-[3,3,3-trifluoro-2-methyl-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]propyl]-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate?
tert-butyl 5-methyl-4-[3,3,3-trifluoro-2-methyl-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]propyl]-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate has a molecular weight of 556.62 g/mol, XLogP of 4.85, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-methyl-4-[3,3,3-trifluoro-2-methyl-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]propyl]-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate is sourced from PubChem (CID 23399654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).