3-O-(1-ethylcyclopentyl) 5-O-[2-(methanesulfonamido)ethyl] 1-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 1,1,5-trimethylheptane-1,3,5-tricarboxylate

C29H50F3NO9S — CID 118602783

IUPAC3-O-(1-ethylcyclopentyl) 5-O-[2-(methanesulfonamido)ethyl] 1-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 1,1,5-trimethylheptane-1,3,5-tricarboxylate
SMILESCCC1(OC(=O)C(CC(C)(C)C(=O)OC(C)CC(C)(O)C(F)(F)F)CC(C)(CC)C(=O)OCCNS(C)(=O)=O)CCCC1
InChIInChI=1S/C29H50F3NO9S/c1-9-26(6,24(36)40-16-15-33-43(8,38)39)19-21(22(34)42-28(10-2)13-11-12-14-28)18-25(4,5)23(35)41-20(3)17-27(7,37)29(30,31)32/h20-21,33,37H,9-19H2,1-8H3
InChIKeyFZJRFBLJIPKLFP-UHFFFAOYSA-N
MW645.78 g/mol
LogP4.82
Rot. Bonds17

About 3-O-(1-ethylcyclopentyl) 5-O-[2-(methanesulfonamido)ethyl] 1-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 1,1,5-trimethylheptane-1,3,5-tricarboxylate

3-O-(1-ethylcyclopentyl) 5-O-[2-(methanesulfonamido)ethyl] 1-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 1,1,5-trimethylheptane-1,3,5-tricarboxylate (PubChem CID 118602783) has the molecular formula C29H50F3NO9S and a molecular weight of 645.78 g/mol. Its IUPAC name is 3-O-(1-ethylcyclopentyl) 5-O-[2-(methanesulfonamido)ethyl] 1-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 1,1,5-trimethylheptane-1,3,5-tricarboxylate.

Molecular Properties

Compound Name3-O-(1-ethylcyclopentyl) 5-O-[2-(methanesulfonamido)ethyl] 1-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 1,1,5-trimethylheptane-1,3,5-tricarboxylate
PubChem CID118602783
Molecular FormulaC29H50F3NO9S
Molecular Weight645.78 g/mol
Exact Mass645.32
IUPAC Name3-O-(1-ethylcyclopentyl) 5-O-[2-(methanesulfonamido)ethyl] 1-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 1,1,5-trimethylheptane-1,3,5-tricarboxylate
SMILESCCC1(OC(=O)C(CC(C)(C)C(=O)OC(C)CC(C)(O)C(F)(F)F)CC(C)(CC)C(=O)OCCNS(C)(=O)=O)CCCC1
InChIInChI=1S/C29H50F3NO9S/c1-9-26(6,24(36)40-16-15-33-43(8,38)39)19-21(22(34)42-28(10-2)13-11-12-14-28)18-25(4,5)23(35)41-20(3)17-27(7,37)29(30,31)32/h20-21,33,37H,9-19H2,1-8H3
InChIKeyFZJRFBLJIPKLFP-UHFFFAOYSA-N
XLogP4.82
TPSA145.30 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.78
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-O-(1-ethylcyclopentyl) 5-O-[2-(methanesulfonamido)ethyl] 1-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 1,1,5-trimethylheptane-1,3,5-tricarboxylate with MolForge

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Related Compounds

(1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate
CID 158324715
(1-ethylcyclooctyl) 2,2-dimethylbutanoate;[5,5,5-trifluoro-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-(trifluoromethyl)pentan-2-yl] 2,2-dimethylbutanoate
CID 91213186
1-O-(oxiran-2-ylmethyl) 5-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2-ethyl-2,4,4-trimethylpentanedioate
CID 122605121
41-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 1-O,3-O,5-O,7-O,9-O,11-O,13-O,15-O,17-O,19-O,21-O,23-O,25-O,27-O,29-O,31-O,33-O,35-O,37-O,39-O-icosakis(1,1,1-trifluoropropan-2-yl) 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41-docosamethyltritetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41-henicosacarboxylate
CID 146695697
1-O-(1-ethylcyclooctyl) 5-O-(1,1,1-trifluoropropan-2-yl) 4-ethyl-2,2,4-trimethylpentanedioate
CID 59002497
2-(2,2-dimethylbutanoyloxy)ethanesulfonic acid;[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2,2-dimethylbutanoate
CID 159675018
(1-ethylcyclopentyl) 2,2,3-trimethylbutanoate
CID 123394961
3-O-(1-ethylcyclopentyl) 1-O-(5-hydroxy-2-adamantyl) 5-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1,1,5-trimethylheptane-1,3,5-tricarboxylate
CID 90724410
bis(1,1,1-trifluoro-2-hydroxy-2,6-dimethylheptan-4-yl) 2-ethyl-2,4,4-trimethylpentanedioate
CID 158930773
4-O-(2,2-difluoropropyl) 1-O-(1-ethylcyclopentyl) 2-ethyl-2-methylbutanedioate
CID 70934689
[1-(1-ethylcyclopentyl)oxy-2-methyl-1-oxopropan-2-yl] 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate
CID 130305187
pentadecakis(1-ethylcyclopentyl) 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-hexadecamethylhentriacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecacarboxylate
CID 88551593

Frequently Asked Questions

What is the IUPAC name of 3-O-(1-ethylcyclopentyl) 5-O-[2-(methanesulfonamido)ethyl] 1-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 1,1,5-trimethylheptane-1,3,5-tricarboxylate?
The IUPAC name of 3-O-(1-ethylcyclopentyl) 5-O-[2-(methanesulfonamido)ethyl] 1-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 1,1,5-trimethylheptane-1,3,5-tricarboxylate (CID 118602783) is 3-O-(1-ethylcyclopentyl) 5-O-[2-(methanesulfonamido)ethyl] 1-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 1,1,5-trimethylheptane-1,3,5-tricarboxylate.
What is the SMILES notation for 3-O-(1-ethylcyclopentyl) 5-O-[2-(methanesulfonamido)ethyl] 1-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 1,1,5-trimethylheptane-1,3,5-tricarboxylate?
The canonical SMILES for 3-O-(1-ethylcyclopentyl) 5-O-[2-(methanesulfonamido)ethyl] 1-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 1,1,5-trimethylheptane-1,3,5-tricarboxylate is CCC1(OC(=O)C(CC(C)(C)C(=O)OC(C)CC(C)(O)C(F)(F)F)CC(C)(CC)C(=O)OCCNS(C)(=O)=O)CCCC1.
What is the InChIKey of 3-O-(1-ethylcyclopentyl) 5-O-[2-(methanesulfonamido)ethyl] 1-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 1,1,5-trimethylheptane-1,3,5-tricarboxylate?
The InChIKey is FZJRFBLJIPKLFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H50F3NO9S/c1-9-26(6,24(36)40-16-15-33-43(8,38)39)19-21(22(34)42-28(10-2)13-11-12-14-28)18-25(4,5)23(35)41-20(3)17-27(7,37)29(30,31)32/h20-21,33,37H,9-19H2,1-8H3.
What are the key properties of 3-O-(1-ethylcyclopentyl) 5-O-[2-(methanesulfonamido)ethyl] 1-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 1,1,5-trimethylheptane-1,3,5-tricarboxylate?
3-O-(1-ethylcyclopentyl) 5-O-[2-(methanesulfonamido)ethyl] 1-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 1,1,5-trimethylheptane-1,3,5-tricarboxylate has a molecular weight of 645.78 g/mol, XLogP of 4.82, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-(1-ethylcyclopentyl) 5-O-[2-(methanesulfonamido)ethyl] 1-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 1,1,5-trimethylheptane-1,3,5-tricarboxylate is sourced from PubChem (CID 118602783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).