1-O-(2-hydroxyethyl) 5-O-(2-methyl-2-adamantyl) 2,4-dimethyl-2-(3-methyl-2-bicyclo[2.2.1]heptanyl)-4-[[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]pentanedioate

C45H62F6O9 — CID 21020783

IUPAC1-O-(2-hydroxyethyl) 5-O-(2-methyl-2-adamantyl) 2,4-dimethyl-2-(3-methyl-2-bicyclo[2.2.1]heptanyl)-4-[[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]pentanedioate
SMILESCC1C2CC(CC(O)(C(F)(F)F)C(F)(F)F)C(C2)C1C1C(=O)OC(=O)C1CC(C)(CC(C)(C(=O)OCCO)C1C2CCC(C2)C1C)C(=O)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C45H62F6O9/c1-21-27-16-28(18-43(57,44(46,47)48)45(49,50)51)31(17-27)33(21)34-32(36(53)59-37(34)54)19-40(3,38(55)60-42(5)29-11-23-10-24(13-29)14-30(42)12-23)20-41(4,39(56)58-9-8-52)35-22(2)25-6-7-26(35)15-25/h21-35,52,57H,6-20H2,1-5H3
InChIKeyMOXGYVNFWMCTOV-UHFFFAOYSA-N
MW860.97 g/mol
LogP8.22
Rot. Bonds13

About 1-O-(2-hydroxyethyl) 5-O-(2-methyl-2-adamantyl) 2,4-dimethyl-2-(3-methyl-2-bicyclo[2.2.1]heptanyl)-4-[[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]pentanedioate

1-O-(2-hydroxyethyl) 5-O-(2-methyl-2-adamantyl) 2,4-dimethyl-2-(3-methyl-2-bicyclo[2.2.1]heptanyl)-4-[[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]pentanedioate (PubChem CID 21020783) has the molecular formula C45H62F6O9 and a molecular weight of 860.97 g/mol. Its IUPAC name is 1-O-(2-hydroxyethyl) 5-O-(2-methyl-2-adamantyl) 2,4-dimethyl-2-(3-methyl-2-bicyclo[2.2.1]heptanyl)-4-[[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]pentanedioate.

Molecular Properties

Compound Name1-O-(2-hydroxyethyl) 5-O-(2-methyl-2-adamantyl) 2,4-dimethyl-2-(3-methyl-2-bicyclo[2.2.1]heptanyl)-4-[[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]pentanedioate
PubChem CID21020783
Molecular FormulaC45H62F6O9
Molecular Weight860.97 g/mol
Exact Mass860.43
IUPAC Name1-O-(2-hydroxyethyl) 5-O-(2-methyl-2-adamantyl) 2,4-dimethyl-2-(3-methyl-2-bicyclo[2.2.1]heptanyl)-4-[[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]pentanedioate
SMILESCC1C2CC(CC(O)(C(F)(F)F)C(F)(F)F)C(C2)C1C1C(=O)OC(=O)C1CC(C)(CC(C)(C(=O)OCCO)C1C2CCC(C2)C1C)C(=O)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C45H62F6O9/c1-21-27-16-28(18-43(57,44(46,47)48)45(49,50)51)31(17-27)33(21)34-32(36(53)59-37(34)54)19-40(3,38(55)60-42(5)29-11-23-10-24(13-29)14-30(42)12-23)20-41(4,39(56)58-9-8-52)35-22(2)25-6-7-26(35)15-25/h21-35,52,57H,6-20H2,1-5H3
InChIKeyMOXGYVNFWMCTOV-UHFFFAOYSA-N
XLogP8.22
TPSA136.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500860.97
LogP ≤ 58.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1-O-(2-hydroxyethyl) 5-O-(2-methyl-2-adamantyl) 2,4-dimethyl-2-(3-methyl-2-bicyclo[2.2.1]heptanyl)-4-[[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]pentanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-(2-hydroxyethyl) 5-O-(2-methyl-2-adamantyl) 2,4-dimethyl-2-(3-methyl-2-bicyclo[2.2.1]heptanyl)-4-[[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]pentanedioate?
The IUPAC name of 1-O-(2-hydroxyethyl) 5-O-(2-methyl-2-adamantyl) 2,4-dimethyl-2-(3-methyl-2-bicyclo[2.2.1]heptanyl)-4-[[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]pentanedioate (CID 21020783) is 1-O-(2-hydroxyethyl) 5-O-(2-methyl-2-adamantyl) 2,4-dimethyl-2-(3-methyl-2-bicyclo[2.2.1]heptanyl)-4-[[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]pentanedioate.
What is the SMILES notation for 1-O-(2-hydroxyethyl) 5-O-(2-methyl-2-adamantyl) 2,4-dimethyl-2-(3-methyl-2-bicyclo[2.2.1]heptanyl)-4-[[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]pentanedioate?
The canonical SMILES for 1-O-(2-hydroxyethyl) 5-O-(2-methyl-2-adamantyl) 2,4-dimethyl-2-(3-methyl-2-bicyclo[2.2.1]heptanyl)-4-[[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]pentanedioate is CC1C2CC(CC(O)(C(F)(F)F)C(F)(F)F)C(C2)C1C1C(=O)OC(=O)C1CC(C)(CC(C)(C(=O)OCCO)C1C2CCC(C2)C1C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.
What is the InChIKey of 1-O-(2-hydroxyethyl) 5-O-(2-methyl-2-adamantyl) 2,4-dimethyl-2-(3-methyl-2-bicyclo[2.2.1]heptanyl)-4-[[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]pentanedioate?
The InChIKey is MOXGYVNFWMCTOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H62F6O9/c1-21-27-16-28(18-43(57,44(46,47)48)45(49,50)51)31(17-27)33(21)34-32(36(53)59-37(34)54)19-40(3,38(55)60-42(5)29-11-23-10-24(13-29)14-30(42)12-23)20-41(4,39(56)58-9-8-52)35-22(2)25-6-7-26(35)15-25/h21-35,52,57H,6-20H2,1-5H3.
What are the key properties of 1-O-(2-hydroxyethyl) 5-O-(2-methyl-2-adamantyl) 2,4-dimethyl-2-(3-methyl-2-bicyclo[2.2.1]heptanyl)-4-[[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]pentanedioate?
1-O-(2-hydroxyethyl) 5-O-(2-methyl-2-adamantyl) 2,4-dimethyl-2-(3-methyl-2-bicyclo[2.2.1]heptanyl)-4-[[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]pentanedioate has a molecular weight of 860.97 g/mol, XLogP of 8.22, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-hydroxyethyl) 5-O-(2-methyl-2-adamantyl) 2,4-dimethyl-2-(3-methyl-2-bicyclo[2.2.1]heptanyl)-4-[[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]pentanedioate is sourced from PubChem (CID 21020783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).