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

C30H34F9NO12S — CID 91134247

IUPAC4-[[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
SMILESCC1C(=O)OC(=O)C1C1C2CC(c3c2c(O)n(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c3O)C1CC(CC(C)(C)C(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C30H34F9NO12S/c1-10-15(23(45)50-21(10)43)16-12(7-11(9-26(5,6)24(46)47)22(44)51-25(2,3)4)13-8-14(16)18-17(13)19(41)40(20(18)42)52-53(48,49)30(38,39)28(33,34)27(31,32)29(35,36)37/h10-16,41-42H,7-9H2,1-6H3,(H,46,47)
InChIKeyQGMFSTJKNFUMII-UHFFFAOYSA-N
MW803.65 g/mol
LogP5.08
Rot. Bonds12

About 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

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 (PubChem CID 91134247) has the molecular formula C30H34F9NO12S and a molecular weight of 803.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[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
PubChem CID91134247
Molecular FormulaC30H34F9NO12S
Molecular Weight803.65 g/mol
Exact Mass803.17
IUPAC Name4-[[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
SMILESCC1C(=O)OC(=O)C1C1C2CC(c3c2c(O)n(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c3O)C1CC(CC(C)(C)C(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C30H34F9NO12S/c1-10-15(23(45)50-21(10)43)16-12(7-11(9-26(5,6)24(46)47)22(44)51-25(2,3)4)13-8-14(16)18-17(13)19(41)40(20(18)42)52-53(48,49)30(38,39)28(33,34)27(31,32)29(35,36)37/h10-16,41-42H,7-9H2,1-6H3,(H,46,47)
InChIKeyQGMFSTJKNFUMII-UHFFFAOYSA-N
XLogP5.08
TPSA195.73 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500803.65
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1C(=O)OC(=O)C1C1C2CC(c3c2c(O)n(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c3O)C1CC(CC(C)(C)C(=O)O)C(=O)OC(C)(C)C.
What is the InChIKey of 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?
The InChIKey is QGMFSTJKNFUMII-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F9NO12S/c1-10-15(23(45)50-21(10)43)16-12(7-11(9-26(5,6)24(46)47)22(44)51-25(2,3)4)13-8-14(16)18-17(13)19(41)40(20(18)42)52-53(48,49)30(38,39)28(33,34)27(31,32)29(35,36)37/h10-16,41-42H,7-9H2,1-6H3,(H,46,47).
What are the key properties of 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?
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 has a molecular weight of 803.65 g/mol, XLogP of 5.08, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91134247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).