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

C33H51BO9S — CID 156746408

IUPACtert-butyl 6-(2,2-diethoxyethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]benzoate
SMILESCCOC(CSc1ccc(CB2OC3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)c(OC(=O)OC(C)(C)C)c1C(=O)OC(C)(C)C)OCC
InChIInChI=1S/C33H51BO9S/c1-12-37-25(38-13-2)19-44-22-15-14-20(18-34-42-24-17-21-16-23(32(21,9)10)33(24,11)43-34)27(39-29(36)41-31(6,7)8)26(22)28(35)40-30(3,4)5/h14-15,21,23-25H,12-13,16-19H2,1-11H3/t21-,23-,24?,33-/m0/s1
InChIKeyGLQNQXNQKMAEDJ-BQAGBXQUSA-N
MW634.64 g/mol
LogP7.26
Rot. Bonds11

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

tert-butyl 6-(2,2-diethoxyethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]benzoate (PubChem CID 156746408) has the molecular formula C33H51BO9S and a molecular weight of 634.64 g/mol. Its IUPAC name is tert-butyl 6-(2,2-diethoxyethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[[(1S,2S,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 6-(2,2-diethoxyethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]benzoate
PubChem CID156746408
Molecular FormulaC33H51BO9S
Molecular Weight634.64 g/mol
Exact Mass634.33
IUPAC Nametert-butyl 6-(2,2-diethoxyethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]benzoate
SMILESCCOC(CSc1ccc(CB2OC3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)c(OC(=O)OC(C)(C)C)c1C(=O)OC(C)(C)C)OCC
InChIInChI=1S/C33H51BO9S/c1-12-37-25(38-13-2)19-44-22-15-14-20(18-34-42-24-17-21-16-23(32(21,9)10)33(24,11)43-34)27(39-29(36)41-31(6,7)8)26(22)28(35)40-30(3,4)5/h14-15,21,23-25H,12-13,16-19H2,1-11H3/t21-,23-,24?,33-/m0/s1
InChIKeyGLQNQXNQKMAEDJ-BQAGBXQUSA-N
XLogP7.26
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.64
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(2,2-diethoxyethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[[(1S,2S,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 6-(2,2-diethoxyethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]benzoate (CID 156746408) is tert-butyl 6-(2,2-diethoxyethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[[(1S,2S,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 6-(2,2-diethoxyethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[[(1S,2S,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 6-(2,2-diethoxyethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]benzoate is CCOC(CSc1ccc(CB2OC3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)c(OC(=O)OC(C)(C)C)c1C(=O)OC(C)(C)C)OCC.
What is the InChIKey of tert-butyl 6-(2,2-diethoxyethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]benzoate?
The InChIKey is GLQNQXNQKMAEDJ-BQAGBXQUSA-N. The full InChI is InChI=1S/C33H51BO9S/c1-12-37-25(38-13-2)19-44-22-15-14-20(18-34-42-24-17-21-16-23(32(21,9)10)33(24,11)43-34)27(39-29(36)41-31(6,7)8)26(22)28(35)40-30(3,4)5/h14-15,21,23-25H,12-13,16-19H2,1-11H3/t21-,23-,24?,33-/m0/s1.
What are the key properties of tert-butyl 6-(2,2-diethoxyethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]benzoate?
tert-butyl 6-(2,2-diethoxyethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[[(1S,2S,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 634.64 g/mol, XLogP of 7.26, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(2,2-diethoxyethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[[(1S,2S,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 156746408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).