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

C35H47BO8S — CID 156746399

IUPACtert-butyl 6-[(4-methoxyphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]benzoate
SMILESCOc1ccc(CSc2ccc(CB3O[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/C35H47BO8S/c1-32(2,3)41-30(37)28-25(45-20-21-11-14-24(39-10)15-12-21)16-13-22(29(28)40-31(38)42-33(4,5)6)19-36-43-27-18-23-17-26(34(23,7)8)35(27,9)44-36/h11-16,23,26-27H,17-20H2,1-10H3/t23-,26-,27+,35-/m0/s1
InChIKeyLGKMJSZRFWAMGA-RKSWQEIFSA-N
MW638.63 g/mol
LogP8.07
Rot. Bonds8

About tert-butyl 6-[(4-methoxyphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-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 6-[(4-methoxyphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-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 156746399) has the molecular formula C35H47BO8S and a molecular weight of 638.63 g/mol. Its IUPAC name is tert-butyl 6-[(4-methoxyphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-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 6-[(4-methoxyphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-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 CID156746399
Molecular FormulaC35H47BO8S
Molecular Weight638.63 g/mol
Exact Mass638.31
IUPAC Nametert-butyl 6-[(4-methoxyphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]benzoate
SMILESCOc1ccc(CSc2ccc(CB3O[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/C35H47BO8S/c1-32(2,3)41-30(37)28-25(45-20-21-11-14-24(39-10)15-12-21)16-13-22(29(28)40-31(38)42-33(4,5)6)19-36-43-27-18-23-17-26(34(23,7)8)35(27,9)44-36/h11-16,23,26-27H,17-20H2,1-10H3/t23-,26-,27+,35-/m0/s1
InChIKeyLGKMJSZRFWAMGA-RKSWQEIFSA-N
XLogP8.07
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.63
LogP ≤ 58.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl 6-[(4-methoxyphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[[(1S,2S,6R,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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Launch Full Analysis

Related Compounds

[2-acetyl-6-[(2S)-2-chloro-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-3-methylsulfanylphenyl] tert-butyl carbonate
CID 90274847
[2-acetyl-3-methylsulfanyl-6-[[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]phenyl] tert-butyl carbonate
CID 90274851
butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfanyl-3-[[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]benzoate
CID 90276174
butyl 3-[(2S)-2-chloro-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfanylbenzoate
CID 90276176
Butyl 3-[[4,5-dimethyl-4-(2,2,3-trimethylcyclobutyl)-1,3,2-dioxaborolan-2-yl]methyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfanylbenzoate
CID 144663816
Butyl 3-[2-[5-ethyl-4-methyl-4-(2,2,3-trimethylcyclobutyl)-1,3,2-dioxaborolan-2-yl]ethyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfanylbenzoate
CID 144663818
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
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
tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfanyl-3-[[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]benzoate
CID 156746563
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
tert-butyl 6-(2,2-diethoxyethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-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 156746627
tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfanyl-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 156746636

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[(4-methoxyphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-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 6-[(4-methoxyphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-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 156746399) is tert-butyl 6-[(4-methoxyphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-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 6-[(4-methoxyphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-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 6-[(4-methoxyphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-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 COc1ccc(CSc2ccc(CB3O[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 6-[(4-methoxyphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-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 LGKMJSZRFWAMGA-RKSWQEIFSA-N. The full InChI is InChI=1S/C35H47BO8S/c1-32(2,3)41-30(37)28-25(45-20-21-11-14-24(39-10)15-12-21)16-13-22(29(28)40-31(38)42-33(4,5)6)19-36-43-27-18-23-17-26(34(23,7)8)35(27,9)44-36/h11-16,23,26-27H,17-20H2,1-10H3/t23-,26-,27+,35-/m0/s1.
What are the key properties of tert-butyl 6-[(4-methoxyphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-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 6-[(4-methoxyphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-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 638.63 g/mol, XLogP of 8.07, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[(4-methoxyphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-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 156746399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).