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

C36H48BClO8S — CID 156746578

IUPACtert-butyl 3-[(2S)-2-chloro-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-6-[(4-methoxyphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate
SMILESCOc1ccc(CSc2ccc(C[C@@H](Cl)B3O[C@@H]4C[C@@H]5C[C@@H](C5(C)C)[C@]4(C)O3)c(OC(=O)OC(C)(C)C)c2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C36H48BClO8S/c1-33(2,3)43-31(39)29-25(47-20-21-11-14-24(41-10)15-12-21)16-13-22(30(29)42-32(40)44-34(4,5)6)17-28(38)37-45-27-19-23-18-26(35(23,7)8)36(27,9)46-37/h11-16,23,26-28H,17-20H2,1-10H3/t23-,26-,27+,28+,36-/m0/s1
InChIKeyQIBMBJOJWVGMOI-FVFBEKHTSA-N
MW687.10 g/mol
LogP8.67
Rot. Bonds9

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

tert-butyl 3-[(2S)-2-chloro-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-6-[(4-methoxyphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate (PubChem CID 156746578) has the molecular formula C36H48BClO8S and a molecular weight of 687.10 g/mol. Its IUPAC name is tert-butyl 3-[(2S)-2-chloro-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-6-[(4-methoxyphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate.

Molecular Properties

Compound Nametert-butyl 3-[(2S)-2-chloro-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-6-[(4-methoxyphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate
PubChem CID156746578
Molecular FormulaC36H48BClO8S
Molecular Weight687.10 g/mol
Exact Mass686.29
IUPAC Nametert-butyl 3-[(2S)-2-chloro-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-6-[(4-methoxyphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate
SMILESCOc1ccc(CSc2ccc(C[C@@H](Cl)B3O[C@@H]4C[C@@H]5C[C@@H](C5(C)C)[C@]4(C)O3)c(OC(=O)OC(C)(C)C)c2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C36H48BClO8S/c1-33(2,3)43-31(39)29-25(47-20-21-11-14-24(41-10)15-12-21)16-13-22(30(29)42-32(40)44-34(4,5)6)17-28(38)37-45-27-19-23-18-26(35(23,7)8)36(27,9)46-37/h11-16,23,26-28H,17-20H2,1-10H3/t23-,26-,27+,28+,36-/m0/s1
InChIKeyQIBMBJOJWVGMOI-FVFBEKHTSA-N
XLogP8.67
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.10
LogP ≤ 58.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2S)-2-chloro-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-6-[(4-methoxyphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate?
The IUPAC name of tert-butyl 3-[(2S)-2-chloro-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-6-[(4-methoxyphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate (CID 156746578) is tert-butyl 3-[(2S)-2-chloro-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-6-[(4-methoxyphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate.
What is the SMILES notation for tert-butyl 3-[(2S)-2-chloro-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-6-[(4-methoxyphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate?
The canonical SMILES for tert-butyl 3-[(2S)-2-chloro-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-6-[(4-methoxyphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate is COc1ccc(CSc2ccc(C[C@@H](Cl)B3O[C@@H]4C[C@@H]5C[C@@H](C5(C)C)[C@]4(C)O3)c(OC(=O)OC(C)(C)C)c2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 3-[(2S)-2-chloro-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-6-[(4-methoxyphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate?
The InChIKey is QIBMBJOJWVGMOI-FVFBEKHTSA-N. The full InChI is InChI=1S/C36H48BClO8S/c1-33(2,3)43-31(39)29-25(47-20-21-11-14-24(41-10)15-12-21)16-13-22(30(29)42-32(40)44-34(4,5)6)17-28(38)37-45-27-19-23-18-26(35(23,7)8)36(27,9)46-37/h11-16,23,26-28H,17-20H2,1-10H3/t23-,26-,27+,28+,36-/m0/s1.
What are the key properties of tert-butyl 3-[(2S)-2-chloro-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-6-[(4-methoxyphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate?
tert-butyl 3-[(2S)-2-chloro-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-6-[(4-methoxyphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate has a molecular weight of 687.10 g/mol, XLogP of 8.67, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2S)-2-chloro-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-6-[(4-methoxyphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate is sourced from PubChem (CID 156746578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).