tert-butyl 6-(2,2-diethoxyethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-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

C35H55BO9S — CID 156746528

IUPACtert-butyl 6-(2,2-diethoxyethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-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
SMILESCCOC(CSc1ccc(C[C@@H](C)B2O[C@@H]3C[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/C35H55BO9S/c1-13-39-27(40-14-2)20-46-24-16-15-22(29(41-31(38)43-33(7,8)9)28(24)30(37)42-32(4,5)6)17-21(3)36-44-26-19-23-18-25(34(23,10)11)35(26,12)45-36/h15-16,21,23,25-27H,13-14,17-20H2,1-12H3/t21-,23+,25+,26-,35+/m1/s1
InChIKeyZHPRSIALFRPDRG-CEPKBVHWSA-N
MW662.69 g/mol
LogP8.11
Rot. Bonds12

About tert-butyl 6-(2,2-diethoxyethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-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 6-(2,2-diethoxyethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-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 156746528) has the molecular formula C35H55BO9S and a molecular weight of 662.69 g/mol. Its IUPAC name is tert-butyl 6-(2,2-diethoxyethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-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 6-(2,2-diethoxyethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-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 CID156746528
Molecular FormulaC35H55BO9S
Molecular Weight662.69 g/mol
Exact Mass662.37
IUPAC Nametert-butyl 6-(2,2-diethoxyethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-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
SMILESCCOC(CSc1ccc(C[C@@H](C)B2O[C@@H]3C[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/C35H55BO9S/c1-13-39-27(40-14-2)20-46-24-16-15-22(29(41-31(38)43-33(7,8)9)28(24)30(37)42-32(4,5)6)17-21(3)36-44-26-19-23-18-25(34(23,10)11)35(26,12)45-36/h15-16,21,23,25-27H,13-14,17-20H2,1-12H3/t21-,23+,25+,26-,35+/m1/s1
InChIKeyZHPRSIALFRPDRG-CEPKBVHWSA-N
XLogP8.11
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.69
LogP ≤ 58.11
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-[(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 6-(2,2-diethoxyethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-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 6-(2,2-diethoxyethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-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 156746528) is tert-butyl 6-(2,2-diethoxyethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-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 6-(2,2-diethoxyethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-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 6-(2,2-diethoxyethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-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 CCOC(CSc1ccc(C[C@@H](C)B2O[C@@H]3C[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-[(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 ZHPRSIALFRPDRG-CEPKBVHWSA-N. The full InChI is InChI=1S/C35H55BO9S/c1-13-39-27(40-14-2)20-46-24-16-15-22(29(41-31(38)43-33(7,8)9)28(24)30(37)42-32(4,5)6)17-21(3)36-44-26-19-23-18-25(34(23,10)11)35(26,12)45-36/h15-16,21,23,25-27H,13-14,17-20H2,1-12H3/t21-,23+,25+,26-,35+/m1/s1.
What are the key properties of tert-butyl 6-(2,2-diethoxyethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-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 6-(2,2-diethoxyethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-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 662.69 g/mol, XLogP of 8.11, 12 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-[(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 156746528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).