tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-(trifluoromethyl)-3-[[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]benzoate

C28H38BF3O7 — CID 156746337

IUPACtert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-(trifluoromethyl)-3-[[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]benzoate
SMILESCC(C)(C)OC(=O)Oc1c(CB2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)ccc(C(F)(F)F)c1C(=O)OC(C)(C)C
InChIInChI=1S/C28H38BF3O7/c1-24(2,3)36-22(33)20-17(28(30,31)32)11-10-15(21(20)35-23(34)37-25(4,5)6)14-29-38-19-13-16-12-18(26(16,7)8)27(19,9)39-29/h10-11,16,18-19H,12-14H2,1-9H3/t16-,18-,19+,27-/m0/s1
InChIKeyDBCLCGXKYYAQOF-FBDNSDSYSA-N
MW554.41 g/mol
LogP6.78
Rot. Bonds4

About tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-(trifluoromethyl)-3-[[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]benzoate

tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-(trifluoromethyl)-3-[[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]benzoate (PubChem CID 156746337) has the molecular formula C28H38BF3O7 and a molecular weight of 554.41 g/mol. Its IUPAC name is tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-(trifluoromethyl)-3-[[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]benzoate.

Molecular Properties

Compound Nametert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-(trifluoromethyl)-3-[[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]benzoate
PubChem CID156746337
Molecular FormulaC28H38BF3O7
Molecular Weight554.41 g/mol
Exact Mass554.27
IUPAC Nametert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-(trifluoromethyl)-3-[[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]benzoate
SMILESCC(C)(C)OC(=O)Oc1c(CB2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)ccc(C(F)(F)F)c1C(=O)OC(C)(C)C
InChIInChI=1S/C28H38BF3O7/c1-24(2,3)36-22(33)20-17(28(30,31)32)11-10-15(21(20)35-23(34)37-25(4,5)6)14-29-38-19-13-16-12-18(26(16,7)8)27(19,9)39-29/h10-11,16,18-19H,12-14H2,1-9H3/t16-,18-,19+,27-/m0/s1
InChIKeyDBCLCGXKYYAQOF-FBDNSDSYSA-N
XLogP6.78
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.41
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-(trifluoromethyl)-3-[[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]benzoate?
The IUPAC name of tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-(trifluoromethyl)-3-[[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]benzoate (CID 156746337) is tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-(trifluoromethyl)-3-[[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]benzoate.
What is the SMILES notation for tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-(trifluoromethyl)-3-[[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]benzoate?
The canonical SMILES for tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-(trifluoromethyl)-3-[[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]benzoate is CC(C)(C)OC(=O)Oc1c(CB2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)ccc(C(F)(F)F)c1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-(trifluoromethyl)-3-[[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]benzoate?
The InChIKey is DBCLCGXKYYAQOF-FBDNSDSYSA-N. The full InChI is InChI=1S/C28H38BF3O7/c1-24(2,3)36-22(33)20-17(28(30,31)32)11-10-15(21(20)35-23(34)37-25(4,5)6)14-29-38-19-13-16-12-18(26(16,7)8)27(19,9)39-29/h10-11,16,18-19H,12-14H2,1-9H3/t16-,18-,19+,27-/m0/s1.
What are the key properties of tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-(trifluoromethyl)-3-[[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]benzoate?
tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-(trifluoromethyl)-3-[[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]benzoate has a molecular weight of 554.41 g/mol, XLogP of 6.78, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-(trifluoromethyl)-3-[[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]benzoate is sourced from PubChem (CID 156746337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).