tert-butyl 5-methyl-4-[3,3,3-trifluoro-2-methoxycarbonyl-2-[2-(3,3,3-trifluoro-2-methoxycarbonyl-2-methylpropyl)oxan-3-yl]propyl]-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate

C32H46F6O8 — CID 23399651

IUPACtert-butyl 5-methyl-4-[3,3,3-trifluoro-2-methoxycarbonyl-2-[2-(3,3,3-trifluoro-2-methoxycarbonyl-2-methylpropyl)oxan-3-yl]propyl]-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate
SMILESCOC(=O)C(C)(CC1OCCCC1C(CC1OC2C(CC1C)C1CC(C(=O)OC(C)(C)C)C2C1)(C(=O)OC)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C32H46F6O8/c1-16-11-18-17-12-19(20(13-17)25(39)46-28(2,3)4)24(18)45-22(16)15-30(27(41)43-7,32(36,37)38)21-9-8-10-44-23(21)14-29(5,26(40)42-6)31(33,34)35/h16-24H,8-15H2,1-7H3
InChIKeyBLCAIUXWJRDNNJ-UHFFFAOYSA-N
MW672.70 g/mol
LogP6.43
Rot. Bonds8

About tert-butyl 5-methyl-4-[3,3,3-trifluoro-2-methoxycarbonyl-2-[2-(3,3,3-trifluoro-2-methoxycarbonyl-2-methylpropyl)oxan-3-yl]propyl]-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate

tert-butyl 5-methyl-4-[3,3,3-trifluoro-2-methoxycarbonyl-2-[2-(3,3,3-trifluoro-2-methoxycarbonyl-2-methylpropyl)oxan-3-yl]propyl]-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate (PubChem CID 23399651) has the molecular formula C32H46F6O8 and a molecular weight of 672.70 g/mol. Its IUPAC name is tert-butyl 5-methyl-4-[3,3,3-trifluoro-2-methoxycarbonyl-2-[2-(3,3,3-trifluoro-2-methoxycarbonyl-2-methylpropyl)oxan-3-yl]propyl]-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-methyl-4-[3,3,3-trifluoro-2-methoxycarbonyl-2-[2-(3,3,3-trifluoro-2-methoxycarbonyl-2-methylpropyl)oxan-3-yl]propyl]-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate
PubChem CID23399651
Molecular FormulaC32H46F6O8
Molecular Weight672.70 g/mol
Exact Mass672.31
IUPAC Nametert-butyl 5-methyl-4-[3,3,3-trifluoro-2-methoxycarbonyl-2-[2-(3,3,3-trifluoro-2-methoxycarbonyl-2-methylpropyl)oxan-3-yl]propyl]-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate
SMILESCOC(=O)C(C)(CC1OCCCC1C(CC1OC2C(CC1C)C1CC(C(=O)OC(C)(C)C)C2C1)(C(=O)OC)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C32H46F6O8/c1-16-11-18-17-12-19(20(13-17)25(39)46-28(2,3)4)24(18)45-22(16)15-30(27(41)43-7,32(36,37)38)21-9-8-10-44-23(21)14-29(5,26(40)42-6)31(33,34)35/h16-24H,8-15H2,1-7H3
InChIKeyBLCAIUXWJRDNNJ-UHFFFAOYSA-N
XLogP6.43
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.70
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl 5-methyl-4-[3,3,3-trifluoro-2-methoxycarbonyl-2-[2-(3,3,3-trifluoro-2-methoxycarbonyl-2-methylpropyl)oxan-3-yl]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-methoxycarbonyl-2-[2-(3,3,3-trifluoro-2-methoxycarbonyl-2-methylpropyl)oxan-3-yl]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-methoxycarbonyl-2-[2-(3,3,3-trifluoro-2-methoxycarbonyl-2-methylpropyl)oxan-3-yl]propyl]-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate (CID 23399651) is tert-butyl 5-methyl-4-[3,3,3-trifluoro-2-methoxycarbonyl-2-[2-(3,3,3-trifluoro-2-methoxycarbonyl-2-methylpropyl)oxan-3-yl]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-methoxycarbonyl-2-[2-(3,3,3-trifluoro-2-methoxycarbonyl-2-methylpropyl)oxan-3-yl]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-methoxycarbonyl-2-[2-(3,3,3-trifluoro-2-methoxycarbonyl-2-methylpropyl)oxan-3-yl]propyl]-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate is COC(=O)C(C)(CC1OCCCC1C(CC1OC2C(CC1C)C1CC(C(=O)OC(C)(C)C)C2C1)(C(=O)OC)C(F)(F)F)C(F)(F)F.
What is the InChIKey of tert-butyl 5-methyl-4-[3,3,3-trifluoro-2-methoxycarbonyl-2-[2-(3,3,3-trifluoro-2-methoxycarbonyl-2-methylpropyl)oxan-3-yl]propyl]-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate?
The InChIKey is BLCAIUXWJRDNNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46F6O8/c1-16-11-18-17-12-19(20(13-17)25(39)46-28(2,3)4)24(18)45-22(16)15-30(27(41)43-7,32(36,37)38)21-9-8-10-44-23(21)14-29(5,26(40)42-6)31(33,34)35/h16-24H,8-15H2,1-7H3.
What are the key properties of tert-butyl 5-methyl-4-[3,3,3-trifluoro-2-methoxycarbonyl-2-[2-(3,3,3-trifluoro-2-methoxycarbonyl-2-methylpropyl)oxan-3-yl]propyl]-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate?
tert-butyl 5-methyl-4-[3,3,3-trifluoro-2-methoxycarbonyl-2-[2-(3,3,3-trifluoro-2-methoxycarbonyl-2-methylpropyl)oxan-3-yl]propyl]-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate has a molecular weight of 672.70 g/mol, XLogP of 6.43, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-methyl-4-[3,3,3-trifluoro-2-methoxycarbonyl-2-[2-(3,3,3-trifluoro-2-methoxycarbonyl-2-methylpropyl)oxan-3-yl]propyl]-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate is sourced from PubChem (CID 23399651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).