(2-methyl-2-adamantyl) 5-(2-hydroxyethoxy)-2,4,4-trimethyl-2-[[4-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]methyl]hex-5-enoate

C39H54F6O8 — CID 21020785

IUPAC(2-methyl-2-adamantyl) 5-(2-hydroxyethoxy)-2,4,4-trimethyl-2-[[4-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]methyl]hex-5-enoate
SMILESC=C(OCCO)C(C)(C)CC(C)(CC1C(=O)OC(=O)C1C1C(C)C2CC(CC(O)(C(F)(F)F)C(F)(F)F)C1C2)C(=O)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C39H54F6O8/c1-19-23-14-24(16-37(50,38(40,41)42)39(43,44)45)27(15-23)29(19)30-28(31(47)52-32(30)48)17-35(5,18-34(3,4)20(2)51-8-7-46)33(49)53-36(6)25-10-21-9-22(12-25)13-26(36)11-21/h19,21-30,46,50H,2,7-18H2,1,3-6H3
InChIKeyWTZFYEGAJNKNJA-UHFFFAOYSA-N
MW764.84 g/mol
LogP7.55
Rot. Bonds13

About (2-methyl-2-adamantyl) 5-(2-hydroxyethoxy)-2,4,4-trimethyl-2-[[4-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]methyl]hex-5-enoate

(2-methyl-2-adamantyl) 5-(2-hydroxyethoxy)-2,4,4-trimethyl-2-[[4-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]methyl]hex-5-enoate (PubChem CID 21020785) has the molecular formula C39H54F6O8 and a molecular weight of 764.84 g/mol. Its IUPAC name is (2-methyl-2-adamantyl) 5-(2-hydroxyethoxy)-2,4,4-trimethyl-2-[[4-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]methyl]hex-5-enoate.

Molecular Properties

Compound Name(2-methyl-2-adamantyl) 5-(2-hydroxyethoxy)-2,4,4-trimethyl-2-[[4-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]methyl]hex-5-enoate
PubChem CID21020785
Molecular FormulaC39H54F6O8
Molecular Weight764.84 g/mol
Exact Mass764.37
IUPAC Name(2-methyl-2-adamantyl) 5-(2-hydroxyethoxy)-2,4,4-trimethyl-2-[[4-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]methyl]hex-5-enoate
SMILESC=C(OCCO)C(C)(C)CC(C)(CC1C(=O)OC(=O)C1C1C(C)C2CC(CC(O)(C(F)(F)F)C(F)(F)F)C1C2)C(=O)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C39H54F6O8/c1-19-23-14-24(16-37(50,38(40,41)42)39(43,44)45)27(15-23)29(19)30-28(31(47)52-32(30)48)17-35(5,18-34(3,4)20(2)51-8-7-46)33(49)53-36(6)25-10-21-9-22(12-25)13-26(36)11-21/h19,21-30,46,50H,2,7-18H2,1,3-6H3
InChIKeyWTZFYEGAJNKNJA-UHFFFAOYSA-N
XLogP7.55
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.84
LogP ≤ 57.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2-methyl-2-adamantyl) 5-(2-hydroxyethoxy)-2,4,4-trimethyl-2-[[4-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]methyl]hex-5-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-2-adamantyl) 5-(2-hydroxyethoxy)-2,4,4-trimethyl-2-[[4-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]methyl]hex-5-enoate?
The IUPAC name of (2-methyl-2-adamantyl) 5-(2-hydroxyethoxy)-2,4,4-trimethyl-2-[[4-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]methyl]hex-5-enoate (CID 21020785) is (2-methyl-2-adamantyl) 5-(2-hydroxyethoxy)-2,4,4-trimethyl-2-[[4-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]methyl]hex-5-enoate.
What is the SMILES notation for (2-methyl-2-adamantyl) 5-(2-hydroxyethoxy)-2,4,4-trimethyl-2-[[4-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]methyl]hex-5-enoate?
The canonical SMILES for (2-methyl-2-adamantyl) 5-(2-hydroxyethoxy)-2,4,4-trimethyl-2-[[4-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]methyl]hex-5-enoate is C=C(OCCO)C(C)(C)CC(C)(CC1C(=O)OC(=O)C1C1C(C)C2CC(CC(O)(C(F)(F)F)C(F)(F)F)C1C2)C(=O)OC1(C)C2CC3CC(C2)CC1C3.
What is the InChIKey of (2-methyl-2-adamantyl) 5-(2-hydroxyethoxy)-2,4,4-trimethyl-2-[[4-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]methyl]hex-5-enoate?
The InChIKey is WTZFYEGAJNKNJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H54F6O8/c1-19-23-14-24(16-37(50,38(40,41)42)39(43,44)45)27(15-23)29(19)30-28(31(47)52-32(30)48)17-35(5,18-34(3,4)20(2)51-8-7-46)33(49)53-36(6)25-10-21-9-22(12-25)13-26(36)11-21/h19,21-30,46,50H,2,7-18H2,1,3-6H3.
What are the key properties of (2-methyl-2-adamantyl) 5-(2-hydroxyethoxy)-2,4,4-trimethyl-2-[[4-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]methyl]hex-5-enoate?
(2-methyl-2-adamantyl) 5-(2-hydroxyethoxy)-2,4,4-trimethyl-2-[[4-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]methyl]hex-5-enoate has a molecular weight of 764.84 g/mol, XLogP of 7.55, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-2-adamantyl) 5-(2-hydroxyethoxy)-2,4,4-trimethyl-2-[[4-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]methyl]hex-5-enoate is sourced from PubChem (CID 21020785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).