tert-butyl 5-[4-(2,5-dihydroxy-1,4-dimethylpyrrol-3-yl)-1,1-dioxothiolan-3-yl]-6-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2,2-dimethyl-3-oxopropyl]bicyclo[2.2.1]heptane-2-carboxylate

C30H41F6NO8S — CID 91166736

IUPACtert-butyl 5-[4-(2,5-dihydroxy-1,4-dimethylpyrrol-3-yl)-1,1-dioxothiolan-3-yl]-6-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2,2-dimethyl-3-oxopropyl]bicyclo[2.2.1]heptane-2-carboxylate
SMILESCc1c(C2CS(=O)(=O)CC2C2C3CC(C(=O)OC(C)(C)C)C(C3)C2CC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)F)c(O)n(C)c1O
InChIInChI=1S/C30H41F6NO8S/c1-13-20(23(39)37(7)22(13)38)18-11-46(42,43)12-19(18)21-14-8-15(16(9-14)24(40)45-27(2,3)4)17(21)10-28(5,6)26(41)44-25(29(31,32)33)30(34,35)36/h14-19,21,25,38-39H,8-12H2,1-7H3
InChIKeyRZHFYKWWERHICZ-UHFFFAOYSA-N
MW689.71 g/mol
LogP5.56
Rot. Bonds7

About tert-butyl 5-[4-(2,5-dihydroxy-1,4-dimethylpyrrol-3-yl)-1,1-dioxothiolan-3-yl]-6-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2,2-dimethyl-3-oxopropyl]bicyclo[2.2.1]heptane-2-carboxylate

tert-butyl 5-[4-(2,5-dihydroxy-1,4-dimethylpyrrol-3-yl)-1,1-dioxothiolan-3-yl]-6-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2,2-dimethyl-3-oxopropyl]bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 91166736) has the molecular formula C30H41F6NO8S and a molecular weight of 689.71 g/mol. Its IUPAC name is tert-butyl 5-[4-(2,5-dihydroxy-1,4-dimethylpyrrol-3-yl)-1,1-dioxothiolan-3-yl]-6-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2,2-dimethyl-3-oxopropyl]bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[4-(2,5-dihydroxy-1,4-dimethylpyrrol-3-yl)-1,1-dioxothiolan-3-yl]-6-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2,2-dimethyl-3-oxopropyl]bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID91166736
Molecular FormulaC30H41F6NO8S
Molecular Weight689.71 g/mol
Exact Mass689.25
IUPAC Nametert-butyl 5-[4-(2,5-dihydroxy-1,4-dimethylpyrrol-3-yl)-1,1-dioxothiolan-3-yl]-6-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2,2-dimethyl-3-oxopropyl]bicyclo[2.2.1]heptane-2-carboxylate
SMILESCc1c(C2CS(=O)(=O)CC2C2C3CC(C(=O)OC(C)(C)C)C(C3)C2CC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)F)c(O)n(C)c1O
InChIInChI=1S/C30H41F6NO8S/c1-13-20(23(39)37(7)22(13)38)18-11-46(42,43)12-19(18)21-14-8-15(16(9-14)24(40)45-27(2,3)4)17(21)10-28(5,6)26(41)44-25(29(31,32)33)30(34,35)36/h14-19,21,25,38-39H,8-12H2,1-7H3
InChIKeyRZHFYKWWERHICZ-UHFFFAOYSA-N
XLogP5.56
TPSA132.13 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.71
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl 5-[4-(2,5-dihydroxy-1,4-dimethylpyrrol-3-yl)-1,1-dioxothiolan-3-yl]-6-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2,2-dimethyl-3-oxopropyl]bicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Related Compounds

4-[[3,5-Dihydroxy-9-(4-methyl-2,5-dioxooxolan-3-yl)-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-8-yl]methyl]-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 91134247
Tert-butyl 2-[9-(1-ethyl-2,5-dihydroxy-4-methylpyrrol-3-yl)-2,3,3,4,4,5,5,6-octafluoro-8-tricyclo[5.2.1.02,6]decanyl]-3,3,3-trifluoro-2-methylpropanoate
CID 91468309
Tert-butyl 2-[9-(1-ethyl-2,5-dihydroxy-4-methylpyrrol-3-yl)-2,3,3,4,4,5,5,6-octafluoro-10-thiatricyclo[5.2.1.02,6]decan-8-yl]-3,3,3-trifluoro-2-methylpropanoate
CID 91470129

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[4-(2,5-dihydroxy-1,4-dimethylpyrrol-3-yl)-1,1-dioxothiolan-3-yl]-6-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2,2-dimethyl-3-oxopropyl]bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl 5-[4-(2,5-dihydroxy-1,4-dimethylpyrrol-3-yl)-1,1-dioxothiolan-3-yl]-6-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2,2-dimethyl-3-oxopropyl]bicyclo[2.2.1]heptane-2-carboxylate (CID 91166736) is tert-butyl 5-[4-(2,5-dihydroxy-1,4-dimethylpyrrol-3-yl)-1,1-dioxothiolan-3-yl]-6-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2,2-dimethyl-3-oxopropyl]bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 5-[4-(2,5-dihydroxy-1,4-dimethylpyrrol-3-yl)-1,1-dioxothiolan-3-yl]-6-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2,2-dimethyl-3-oxopropyl]bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 5-[4-(2,5-dihydroxy-1,4-dimethylpyrrol-3-yl)-1,1-dioxothiolan-3-yl]-6-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2,2-dimethyl-3-oxopropyl]bicyclo[2.2.1]heptane-2-carboxylate is Cc1c(C2CS(=O)(=O)CC2C2C3CC(C(=O)OC(C)(C)C)C(C3)C2CC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)F)c(O)n(C)c1O.
What is the InChIKey of tert-butyl 5-[4-(2,5-dihydroxy-1,4-dimethylpyrrol-3-yl)-1,1-dioxothiolan-3-yl]-6-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2,2-dimethyl-3-oxopropyl]bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is RZHFYKWWERHICZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41F6NO8S/c1-13-20(23(39)37(7)22(13)38)18-11-46(42,43)12-19(18)21-14-8-15(16(9-14)24(40)45-27(2,3)4)17(21)10-28(5,6)26(41)44-25(29(31,32)33)30(34,35)36/h14-19,21,25,38-39H,8-12H2,1-7H3.
What are the key properties of tert-butyl 5-[4-(2,5-dihydroxy-1,4-dimethylpyrrol-3-yl)-1,1-dioxothiolan-3-yl]-6-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2,2-dimethyl-3-oxopropyl]bicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl 5-[4-(2,5-dihydroxy-1,4-dimethylpyrrol-3-yl)-1,1-dioxothiolan-3-yl]-6-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2,2-dimethyl-3-oxopropyl]bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 689.71 g/mol, XLogP of 5.56, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[4-(2,5-dihydroxy-1,4-dimethylpyrrol-3-yl)-1,1-dioxothiolan-3-yl]-6-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2,2-dimethyl-3-oxopropyl]bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 91166736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).