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

C60H82F6O11 — CID 21020784

IUPAC1-O-(2-methyl-2-adamantyl) 5-O-(4-methyl-2-oxooxan-4-yl) 2,4-dimethyl-4-[3-methyl-5-[(2-methyl-2-adamantyl)oxy]-2-bicyclo[2.2.1]heptanyl]-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]pentanedioate
SMILESCC1C2CC(CC(O)(C(F)(F)F)C(F)(F)F)C(C2)C1C1C(=O)OC(=O)C1CC(C)(CC(C)(C(=O)OC1(C)CCOC(=O)C1)C1C2CC(OC3(C)C4CC5CC(C4)CC3C5)C(C2)C1C)C(=O)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C60H82F6O11/c1-28-34-20-36(24-58(72,59(61,62)63)60(64,65)66)42(21-34)46(28)47-43(49(68)74-50(47)69)25-53(3,51(70)77-57(7)39-16-32-11-33(18-39)19-40(57)17-32)27-55(5,52(71)76-54(4)8-9-73-45(67)26-54)48-29(2)41-22-35(48)23-44(41)75-56(6)37-12-30-10-31(14-37)15-38(56)13-30/h28-44,46-48,72H,8-27H2,1-7H3
InChIKeyCAULRBGVZIXRNY-UHFFFAOYSA-N
MW1093.29 g/mol
LogP11.54
Rot. Bonds14

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

1-O-(2-methyl-2-adamantyl) 5-O-(4-methyl-2-oxooxan-4-yl) 2,4-dimethyl-4-[3-methyl-5-[(2-methyl-2-adamantyl)oxy]-2-bicyclo[2.2.1]heptanyl]-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]pentanedioate (PubChem CID 21020784) has the molecular formula C60H82F6O11 and a molecular weight of 1093.29 g/mol. Its IUPAC name is 1-O-(2-methyl-2-adamantyl) 5-O-(4-methyl-2-oxooxan-4-yl) 2,4-dimethyl-4-[3-methyl-5-[(2-methyl-2-adamantyl)oxy]-2-bicyclo[2.2.1]heptanyl]-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]pentanedioate.

Molecular Properties

Compound Name1-O-(2-methyl-2-adamantyl) 5-O-(4-methyl-2-oxooxan-4-yl) 2,4-dimethyl-4-[3-methyl-5-[(2-methyl-2-adamantyl)oxy]-2-bicyclo[2.2.1]heptanyl]-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]pentanedioate
PubChem CID21020784
Molecular FormulaC60H82F6O11
Molecular Weight1093.29 g/mol
Exact Mass1092.58
IUPAC Name1-O-(2-methyl-2-adamantyl) 5-O-(4-methyl-2-oxooxan-4-yl) 2,4-dimethyl-4-[3-methyl-5-[(2-methyl-2-adamantyl)oxy]-2-bicyclo[2.2.1]heptanyl]-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]pentanedioate
SMILESCC1C2CC(CC(O)(C(F)(F)F)C(F)(F)F)C(C2)C1C1C(=O)OC(=O)C1CC(C)(CC(C)(C(=O)OC1(C)CCOC(=O)C1)C1C2CC(OC3(C)C4CC5CC(C4)CC3C5)C(C2)C1C)C(=O)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C60H82F6O11/c1-28-34-20-36(24-58(72,59(61,62)63)60(64,65)66)42(21-34)46(28)47-43(49(68)74-50(47)69)25-53(3,51(70)77-57(7)39-16-32-11-33(18-39)19-40(57)17-32)27-55(5,52(71)76-54(4)8-9-73-45(67)26-54)48-29(2)41-22-35(48)23-44(41)75-56(6)37-12-30-10-31(14-37)15-38(56)13-30/h28-44,46-48,72H,8-27H2,1-7H3
InChIKeyCAULRBGVZIXRNY-UHFFFAOYSA-N
XLogP11.54
TPSA151.73 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001093.29
LogP ≤ 511.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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-methyl-2-adamantyl) 5-O-(4-methyl-2-oxooxan-4-yl) 2,4-dimethyl-4-[3-methyl-5-[(2-methyl-2-adamantyl)oxy]-2-bicyclo[2.2.1]heptanyl]-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]pentanedioate 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 1-O-(2-methyl-2-adamantyl) 5-O-(4-methyl-2-oxooxan-4-yl) 2,4-dimethyl-4-[3-methyl-5-[(2-methyl-2-adamantyl)oxy]-2-bicyclo[2.2.1]heptanyl]-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]pentanedioate?
The IUPAC name of 1-O-(2-methyl-2-adamantyl) 5-O-(4-methyl-2-oxooxan-4-yl) 2,4-dimethyl-4-[3-methyl-5-[(2-methyl-2-adamantyl)oxy]-2-bicyclo[2.2.1]heptanyl]-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]pentanedioate (CID 21020784) is 1-O-(2-methyl-2-adamantyl) 5-O-(4-methyl-2-oxooxan-4-yl) 2,4-dimethyl-4-[3-methyl-5-[(2-methyl-2-adamantyl)oxy]-2-bicyclo[2.2.1]heptanyl]-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]pentanedioate.
What is the SMILES notation for 1-O-(2-methyl-2-adamantyl) 5-O-(4-methyl-2-oxooxan-4-yl) 2,4-dimethyl-4-[3-methyl-5-[(2-methyl-2-adamantyl)oxy]-2-bicyclo[2.2.1]heptanyl]-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]pentanedioate?
The canonical SMILES for 1-O-(2-methyl-2-adamantyl) 5-O-(4-methyl-2-oxooxan-4-yl) 2,4-dimethyl-4-[3-methyl-5-[(2-methyl-2-adamantyl)oxy]-2-bicyclo[2.2.1]heptanyl]-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]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)OC1(C)CCOC(=O)C1)C1C2CC(OC3(C)C4CC5CC(C4)CC3C5)C(C2)C1C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.
What is the InChIKey of 1-O-(2-methyl-2-adamantyl) 5-O-(4-methyl-2-oxooxan-4-yl) 2,4-dimethyl-4-[3-methyl-5-[(2-methyl-2-adamantyl)oxy]-2-bicyclo[2.2.1]heptanyl]-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]pentanedioate?
The InChIKey is CAULRBGVZIXRNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H82F6O11/c1-28-34-20-36(24-58(72,59(61,62)63)60(64,65)66)42(21-34)46(28)47-43(49(68)74-50(47)69)25-53(3,51(70)77-57(7)39-16-32-11-33(18-39)19-40(57)17-32)27-55(5,52(71)76-54(4)8-9-73-45(67)26-54)48-29(2)41-22-35(48)23-44(41)75-56(6)37-12-30-10-31(14-37)15-38(56)13-30/h28-44,46-48,72H,8-27H2,1-7H3.
What are the key properties of 1-O-(2-methyl-2-adamantyl) 5-O-(4-methyl-2-oxooxan-4-yl) 2,4-dimethyl-4-[3-methyl-5-[(2-methyl-2-adamantyl)oxy]-2-bicyclo[2.2.1]heptanyl]-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]pentanedioate?
1-O-(2-methyl-2-adamantyl) 5-O-(4-methyl-2-oxooxan-4-yl) 2,4-dimethyl-4-[3-methyl-5-[(2-methyl-2-adamantyl)oxy]-2-bicyclo[2.2.1]heptanyl]-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]pentanedioate has a molecular weight of 1093.29 g/mol, XLogP of 11.54, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-methyl-2-adamantyl) 5-O-(4-methyl-2-oxooxan-4-yl) 2,4-dimethyl-4-[3-methyl-5-[(2-methyl-2-adamantyl)oxy]-2-bicyclo[2.2.1]heptanyl]-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]pentanedioate is sourced from PubChem (CID 21020784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).