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

C30H42BF3O7 — CID 156746707

IUPACtert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-(trifluoromethyl)-3-[(2R)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]benzoate
SMILESC[C@H](Cc1ccc(C(F)(F)F)c(C(=O)OC(C)(C)C)c1OC(=O)OC(C)(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIInChI=1S/C30H42BF3O7/c1-16(31-40-21-15-18-14-20(28(18,8)9)29(21,10)41-31)13-17-11-12-19(30(32,33)34)22(24(35)38-26(2,3)4)23(17)37-25(36)39-27(5,6)7/h11-12,16,18,20-21H,13-15H2,1-10H3/t16-,18+,20+,21-,29+/m1/s1
InChIKeyBXLSXKGPCRSEAZ-ROLBRQCNSA-N
MW582.47 g/mol
LogP7.64
Rot. Bonds5

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

tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-(trifluoromethyl)-3-[(2R)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]benzoate (PubChem CID 156746707) has the molecular formula C30H42BF3O7 and a molecular weight of 582.47 g/mol. Its IUPAC name is tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-(trifluoromethyl)-3-[(2R)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]benzoate.

Molecular Properties

Compound Nametert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-(trifluoromethyl)-3-[(2R)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]benzoate
PubChem CID156746707
Molecular FormulaC30H42BF3O7
Molecular Weight582.47 g/mol
Exact Mass582.30
IUPAC Nametert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-(trifluoromethyl)-3-[(2R)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]benzoate
SMILESC[C@H](Cc1ccc(C(F)(F)F)c(C(=O)OC(C)(C)C)c1OC(=O)OC(C)(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIInChI=1S/C30H42BF3O7/c1-16(31-40-21-15-18-14-20(28(18,8)9)29(21,10)41-31)13-17-11-12-19(30(32,33)34)22(24(35)38-26(2,3)4)23(17)37-25(36)39-27(5,6)7/h11-12,16,18,20-21H,13-15H2,1-10H3/t16-,18+,20+,21-,29+/m1/s1
InChIKeyBXLSXKGPCRSEAZ-ROLBRQCNSA-N
XLogP7.64
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.47
LogP ≤ 57.64
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'}

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-(trifluoromethyl)-3-[(2R)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]benzoate?
The IUPAC name of tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-(trifluoromethyl)-3-[(2R)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]benzoate (CID 156746707) is tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-(trifluoromethyl)-3-[(2R)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]benzoate.
What is the SMILES notation for tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-(trifluoromethyl)-3-[(2R)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]benzoate?
The canonical SMILES for tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-(trifluoromethyl)-3-[(2R)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]benzoate is C[C@H](Cc1ccc(C(F)(F)F)c(C(=O)OC(C)(C)C)c1OC(=O)OC(C)(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.
What is the InChIKey of tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-(trifluoromethyl)-3-[(2R)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]benzoate?
The InChIKey is BXLSXKGPCRSEAZ-ROLBRQCNSA-N. The full InChI is InChI=1S/C30H42BF3O7/c1-16(31-40-21-15-18-14-20(28(18,8)9)29(21,10)41-31)13-17-11-12-19(30(32,33)34)22(24(35)38-26(2,3)4)23(17)37-25(36)39-27(5,6)7/h11-12,16,18,20-21H,13-15H2,1-10H3/t16-,18+,20+,21-,29+/m1/s1.
What are the key properties of tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-(trifluoromethyl)-3-[(2R)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]benzoate?
tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-(trifluoromethyl)-3-[(2R)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]benzoate has a molecular weight of 582.47 g/mol, XLogP of 7.64, 5 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-[(2R)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]benzoate is sourced from PubChem (CID 156746707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).