2-[[3-[2-carboxy-1,1,1-trifluoro-3-[5-methyl-10-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]propan-2-yl]oxan-2-yl]methyl]-3,3,3-trifluoro-2-methylpropanoic acid

C30H42F6O8 — CID 23399652

IUPAC2-[[3-[2-carboxy-1,1,1-trifluoro-3-[5-methyl-10-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]propan-2-yl]oxan-2-yl]methyl]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC1CC2C3CC(C(=O)OC(C)(C)C)C(C3)C2OC1CC(C(=O)O)(C1CCCOC1CC(C)(C(=O)O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C30H42F6O8/c1-14-9-16-15-10-17(18(11-15)23(37)44-26(2,3)4)22(16)43-20(14)13-28(25(40)41,30(34,35)36)19-7-6-8-42-21(19)12-27(5,24(38)39)29(31,32)33/h14-22H,6-13H2,1-5H3,(H,38,39)(H,40,41)
InChIKeyCJZCAWJDFHVFRQ-UHFFFAOYSA-N
MW644.65 g/mol
LogP6.26
Rot. Bonds8

About 2-[[3-[2-carboxy-1,1,1-trifluoro-3-[5-methyl-10-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]propan-2-yl]oxan-2-yl]methyl]-3,3,3-trifluoro-2-methylpropanoic acid

2-[[3-[2-carboxy-1,1,1-trifluoro-3-[5-methyl-10-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]propan-2-yl]oxan-2-yl]methyl]-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 23399652) has the molecular formula C30H42F6O8 and a molecular weight of 644.65 g/mol. Its IUPAC name is 2-[[3-[2-carboxy-1,1,1-trifluoro-3-[5-methyl-10-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]propan-2-yl]oxan-2-yl]methyl]-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[3-[2-carboxy-1,1,1-trifluoro-3-[5-methyl-10-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]propan-2-yl]oxan-2-yl]methyl]-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID23399652
Molecular FormulaC30H42F6O8
Molecular Weight644.65 g/mol
Exact Mass644.28
IUPAC Name2-[[3-[2-carboxy-1,1,1-trifluoro-3-[5-methyl-10-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]propan-2-yl]oxan-2-yl]methyl]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC1CC2C3CC(C(=O)OC(C)(C)C)C(C3)C2OC1CC(C(=O)O)(C1CCCOC1CC(C)(C(=O)O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C30H42F6O8/c1-14-9-16-15-10-17(18(11-15)23(37)44-26(2,3)4)22(16)43-20(14)13-28(25(40)41,30(34,35)36)19-7-6-8-42-21(19)12-27(5,24(38)39)29(31,32)33/h14-22H,6-13H2,1-5H3,(H,38,39)(H,40,41)
InChIKeyCJZCAWJDFHVFRQ-UHFFFAOYSA-N
XLogP6.26
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.65
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[3-[2-carboxy-1,1,1-trifluoro-3-[5-methyl-10-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]propan-2-yl]oxan-2-yl]methyl]-3,3,3-trifluoro-2-methylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-carboxy-1,1,1-trifluoro-3-[5-methyl-10-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]propan-2-yl]oxan-2-yl]methyl]-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-[[3-[2-carboxy-1,1,1-trifluoro-3-[5-methyl-10-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]propan-2-yl]oxan-2-yl]methyl]-3,3,3-trifluoro-2-methylpropanoic acid (CID 23399652) is 2-[[3-[2-carboxy-1,1,1-trifluoro-3-[5-methyl-10-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]propan-2-yl]oxan-2-yl]methyl]-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-[[3-[2-carboxy-1,1,1-trifluoro-3-[5-methyl-10-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]propan-2-yl]oxan-2-yl]methyl]-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-[[3-[2-carboxy-1,1,1-trifluoro-3-[5-methyl-10-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]propan-2-yl]oxan-2-yl]methyl]-3,3,3-trifluoro-2-methylpropanoic acid is CC1CC2C3CC(C(=O)OC(C)(C)C)C(C3)C2OC1CC(C(=O)O)(C1CCCOC1CC(C)(C(=O)O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-[[3-[2-carboxy-1,1,1-trifluoro-3-[5-methyl-10-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]propan-2-yl]oxan-2-yl]methyl]-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is CJZCAWJDFHVFRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42F6O8/c1-14-9-16-15-10-17(18(11-15)23(37)44-26(2,3)4)22(16)43-20(14)13-28(25(40)41,30(34,35)36)19-7-6-8-42-21(19)12-27(5,24(38)39)29(31,32)33/h14-22H,6-13H2,1-5H3,(H,38,39)(H,40,41).
What are the key properties of 2-[[3-[2-carboxy-1,1,1-trifluoro-3-[5-methyl-10-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]propan-2-yl]oxan-2-yl]methyl]-3,3,3-trifluoro-2-methylpropanoic acid?
2-[[3-[2-carboxy-1,1,1-trifluoro-3-[5-methyl-10-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]propan-2-yl]oxan-2-yl]methyl]-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 644.65 g/mol, XLogP of 6.26, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-carboxy-1,1,1-trifluoro-3-[5-methyl-10-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]propan-2-yl]oxan-2-yl]methyl]-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 23399652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).