(2-methyl-2-adamantyl) 2-[2,5-dioxo-4-[1-(5,5,5-trifluoro-4-hydroxy-4-methylpentoxy)ethyl]oxolan-3-yl]-2-methylpropanoate

C27H39F3O7 — CID 23518201

IUPAC(2-methyl-2-adamantyl) 2-[2,5-dioxo-4-[1-(5,5,5-trifluoro-4-hydroxy-4-methylpentoxy)ethyl]oxolan-3-yl]-2-methylpropanoate
SMILESCC(OCCCC(C)(O)C(F)(F)F)C1C(=O)OC(=O)C1C(C)(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C27H39F3O7/c1-14(35-8-6-7-25(4,34)27(28,29)30)19-20(22(32)36-21(19)31)24(2,3)23(33)37-26(5)17-10-15-9-16(12-17)13-18(26)11-15/h14-20,34H,6-13H2,1-5H3
InChIKeyGXEIFYOZZNCTAT-UHFFFAOYSA-N
MW532.60 g/mol
LogP4.59
Rot. Bonds9

About (2-methyl-2-adamantyl) 2-[2,5-dioxo-4-[1-(5,5,5-trifluoro-4-hydroxy-4-methylpentoxy)ethyl]oxolan-3-yl]-2-methylpropanoate

(2-methyl-2-adamantyl) 2-[2,5-dioxo-4-[1-(5,5,5-trifluoro-4-hydroxy-4-methylpentoxy)ethyl]oxolan-3-yl]-2-methylpropanoate (PubChem CID 23518201) has the molecular formula C27H39F3O7 and a molecular weight of 532.60 g/mol. Its IUPAC name is (2-methyl-2-adamantyl) 2-[2,5-dioxo-4-[1-(5,5,5-trifluoro-4-hydroxy-4-methylpentoxy)ethyl]oxolan-3-yl]-2-methylpropanoate.

Molecular Properties

Compound Name(2-methyl-2-adamantyl) 2-[2,5-dioxo-4-[1-(5,5,5-trifluoro-4-hydroxy-4-methylpentoxy)ethyl]oxolan-3-yl]-2-methylpropanoate
PubChem CID23518201
Molecular FormulaC27H39F3O7
Molecular Weight532.60 g/mol
Exact Mass532.26
IUPAC Name(2-methyl-2-adamantyl) 2-[2,5-dioxo-4-[1-(5,5,5-trifluoro-4-hydroxy-4-methylpentoxy)ethyl]oxolan-3-yl]-2-methylpropanoate
SMILESCC(OCCCC(C)(O)C(F)(F)F)C1C(=O)OC(=O)C1C(C)(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C27H39F3O7/c1-14(35-8-6-7-25(4,34)27(28,29)30)19-20(22(32)36-21(19)31)24(2,3)23(33)37-26(5)17-10-15-9-16(12-17)13-18(26)11-15/h14-20,34H,6-13H2,1-5H3
InChIKeyGXEIFYOZZNCTAT-UHFFFAOYSA-N
XLogP4.59
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.60
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2-methyl-2-adamantyl) 2-[2,5-dioxo-4-[1-(5,5,5-trifluoro-4-hydroxy-4-methylpentoxy)ethyl]oxolan-3-yl]-2-methylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2-methyl-2-adamantyl) 2-[2,5-dioxo-4-[1-(5,5,5-trifluoro-4-hydroxy-4-methylpentoxy)ethyl]oxolan-3-yl]-2-methylpropanoate?
The IUPAC name of (2-methyl-2-adamantyl) 2-[2,5-dioxo-4-[1-(5,5,5-trifluoro-4-hydroxy-4-methylpentoxy)ethyl]oxolan-3-yl]-2-methylpropanoate (CID 23518201) is (2-methyl-2-adamantyl) 2-[2,5-dioxo-4-[1-(5,5,5-trifluoro-4-hydroxy-4-methylpentoxy)ethyl]oxolan-3-yl]-2-methylpropanoate.
What is the SMILES notation for (2-methyl-2-adamantyl) 2-[2,5-dioxo-4-[1-(5,5,5-trifluoro-4-hydroxy-4-methylpentoxy)ethyl]oxolan-3-yl]-2-methylpropanoate?
The canonical SMILES for (2-methyl-2-adamantyl) 2-[2,5-dioxo-4-[1-(5,5,5-trifluoro-4-hydroxy-4-methylpentoxy)ethyl]oxolan-3-yl]-2-methylpropanoate is CC(OCCCC(C)(O)C(F)(F)F)C1C(=O)OC(=O)C1C(C)(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.
What is the InChIKey of (2-methyl-2-adamantyl) 2-[2,5-dioxo-4-[1-(5,5,5-trifluoro-4-hydroxy-4-methylpentoxy)ethyl]oxolan-3-yl]-2-methylpropanoate?
The InChIKey is GXEIFYOZZNCTAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39F3O7/c1-14(35-8-6-7-25(4,34)27(28,29)30)19-20(22(32)36-21(19)31)24(2,3)23(33)37-26(5)17-10-15-9-16(12-17)13-18(26)11-15/h14-20,34H,6-13H2,1-5H3.
What are the key properties of (2-methyl-2-adamantyl) 2-[2,5-dioxo-4-[1-(5,5,5-trifluoro-4-hydroxy-4-methylpentoxy)ethyl]oxolan-3-yl]-2-methylpropanoate?
(2-methyl-2-adamantyl) 2-[2,5-dioxo-4-[1-(5,5,5-trifluoro-4-hydroxy-4-methylpentoxy)ethyl]oxolan-3-yl]-2-methylpropanoate has a molecular weight of 532.60 g/mol, XLogP of 4.59, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-2-adamantyl) 2-[2,5-dioxo-4-[1-(5,5,5-trifluoro-4-hydroxy-4-methylpentoxy)ethyl]oxolan-3-yl]-2-methylpropanoate is sourced from PubChem (CID 23518201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).