[(2,4-diethylcyclopentyl)-(2-oxooxolan-3-yl)methyl] 2,2,2-trifluoroacetate;3-[(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-hydroxymethyl]oxolan-2-one

C35H53F3O7 — CID 91389927

IUPAC[(2,4-diethylcyclopentyl)-(2-oxooxolan-3-yl)methyl] 2,2,2-trifluoroacetate;3-[(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-hydroxymethyl]oxolan-2-one
SMILESCCC1CC(CC)C(C(OC(=O)C(F)(F)F)C2CCOC2=O)C1.CCC1CC(CC)C2C3CC(CC3C(O)C3CCOC3=O)C12
InChIInChI=1S/C19H30O3.C16H23F3O4/c1-3-10-7-11(4-2)17-14-8-12(16(10)17)9-15(14)18(20)13-5-6-22-19(13)21;1-3-9-7-10(4-2)12(8-9)13(11-5-6-22-14(11)20)23-15(21)16(17,18)19/h10-18,20H,3-9H2,1-2H3;9-13H,3-8H2,1-2H3
InChIKeyWCMDPJKYUJQWCG-UHFFFAOYSA-N
MW642.80 g/mol
LogP6.74
Rot. Bonds9

About [(2,4-diethylcyclopentyl)-(2-oxooxolan-3-yl)methyl] 2,2,2-trifluoroacetate;3-[(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-hydroxymethyl]oxolan-2-one

[(2,4-diethylcyclopentyl)-(2-oxooxolan-3-yl)methyl] 2,2,2-trifluoroacetate;3-[(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-hydroxymethyl]oxolan-2-one (PubChem CID 91389927) has the molecular formula C35H53F3O7 and a molecular weight of 642.80 g/mol. Its IUPAC name is [(2,4-diethylcyclopentyl)-(2-oxooxolan-3-yl)methyl] 2,2,2-trifluoroacetate;3-[(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-hydroxymethyl]oxolan-2-one.

Molecular Properties

Compound Name[(2,4-diethylcyclopentyl)-(2-oxooxolan-3-yl)methyl] 2,2,2-trifluoroacetate;3-[(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-hydroxymethyl]oxolan-2-one
PubChem CID91389927
Molecular FormulaC35H53F3O7
Molecular Weight642.80 g/mol
Exact Mass642.37
IUPAC Name[(2,4-diethylcyclopentyl)-(2-oxooxolan-3-yl)methyl] 2,2,2-trifluoroacetate;3-[(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-hydroxymethyl]oxolan-2-one
SMILESCCC1CC(CC)C(C(OC(=O)C(F)(F)F)C2CCOC2=O)C1.CCC1CC(CC)C2C3CC(CC3C(O)C3CCOC3=O)C12
InChIInChI=1S/C19H30O3.C16H23F3O4/c1-3-10-7-11(4-2)17-14-8-12(16(10)17)9-15(14)18(20)13-5-6-22-19(13)21;1-3-9-7-10(4-2)12(8-9)13(11-5-6-22-14(11)20)23-15(21)16(17,18)19/h10-18,20H,3-9H2,1-2H3;9-13H,3-8H2,1-2H3
InChIKeyWCMDPJKYUJQWCG-UHFFFAOYSA-N
XLogP6.74
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.80
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2,4-diethylcyclopentyl)-(2-oxooxolan-3-yl)methyl] 2,2,2-trifluoroacetate;3-[(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-hydroxymethyl]oxolan-2-one?
The IUPAC name of [(2,4-diethylcyclopentyl)-(2-oxooxolan-3-yl)methyl] 2,2,2-trifluoroacetate;3-[(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-hydroxymethyl]oxolan-2-one (CID 91389927) is [(2,4-diethylcyclopentyl)-(2-oxooxolan-3-yl)methyl] 2,2,2-trifluoroacetate;3-[(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-hydroxymethyl]oxolan-2-one.
What is the SMILES notation for [(2,4-diethylcyclopentyl)-(2-oxooxolan-3-yl)methyl] 2,2,2-trifluoroacetate;3-[(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-hydroxymethyl]oxolan-2-one?
The canonical SMILES for [(2,4-diethylcyclopentyl)-(2-oxooxolan-3-yl)methyl] 2,2,2-trifluoroacetate;3-[(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-hydroxymethyl]oxolan-2-one is CCC1CC(CC)C(C(OC(=O)C(F)(F)F)C2CCOC2=O)C1.CCC1CC(CC)C2C3CC(CC3C(O)C3CCOC3=O)C12.
What is the InChIKey of [(2,4-diethylcyclopentyl)-(2-oxooxolan-3-yl)methyl] 2,2,2-trifluoroacetate;3-[(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-hydroxymethyl]oxolan-2-one?
The InChIKey is WCMDPJKYUJQWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O3.C16H23F3O4/c1-3-10-7-11(4-2)17-14-8-12(16(10)17)9-15(14)18(20)13-5-6-22-19(13)21;1-3-9-7-10(4-2)12(8-9)13(11-5-6-22-14(11)20)23-15(21)16(17,18)19/h10-18,20H,3-9H2,1-2H3;9-13H,3-8H2,1-2H3.
What are the key properties of [(2,4-diethylcyclopentyl)-(2-oxooxolan-3-yl)methyl] 2,2,2-trifluoroacetate;3-[(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-hydroxymethyl]oxolan-2-one?
[(2,4-diethylcyclopentyl)-(2-oxooxolan-3-yl)methyl] 2,2,2-trifluoroacetate;3-[(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-hydroxymethyl]oxolan-2-one has a molecular weight of 642.80 g/mol, XLogP of 6.74, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2,4-diethylcyclopentyl)-(2-oxooxolan-3-yl)methyl] 2,2,2-trifluoroacetate;3-[(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-hydroxymethyl]oxolan-2-one is sourced from PubChem (CID 91389927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).