1-O-(2-methyl-2-adamantyl) 5-O-(4-methyl-2-oxooxan-4-yl) 2,4-dimethyl-4-(3-methyl-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

C49H66F6O10 — CID 21020786

IUPAC1-O-(2-methyl-2-adamantyl) 5-O-(4-methyl-2-oxooxan-4-yl) 2,4-dimethyl-4-(3-methyl-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)C1C2CCC(C2)C1C)C(=O)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C49H66F6O10/c1-23-29-17-30(19-47(61,48(50,51)52)49(53,54)55)33(18-29)36(23)37-34(39(57)63-40(37)58)20-43(3,41(59)65-46(6)31-12-25-11-26(14-31)15-32(46)13-25)22-45(5,38-24(2)27-7-8-28(38)16-27)42(60)64-44(4)9-10-62-35(56)21-44/h23-34,36-38,61H,7-22H2,1-6H3
InChIKeyDRWQJQNJSVPHNU-UHFFFAOYSA-N
MW929.04 g/mol
LogP9.33
Rot. Bonds12

About 1-O-(2-methyl-2-adamantyl) 5-O-(4-methyl-2-oxooxan-4-yl) 2,4-dimethyl-4-(3-methyl-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-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 21020786) has the molecular formula C49H66F6O10 and a molecular weight of 929.04 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-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-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 CID21020786
Molecular FormulaC49H66F6O10
Molecular Weight929.04 g/mol
Exact Mass928.46
IUPAC Name1-O-(2-methyl-2-adamantyl) 5-O-(4-methyl-2-oxooxan-4-yl) 2,4-dimethyl-4-(3-methyl-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)C1C2CCC(C2)C1C)C(=O)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C49H66F6O10/c1-23-29-17-30(19-47(61,48(50,51)52)49(53,54)55)33(18-29)36(23)37-34(39(57)63-40(37)58)20-43(3,41(59)65-46(6)31-12-25-11-26(14-31)15-32(46)13-25)22-45(5,38-24(2)27-7-8-28(38)16-27)42(60)64-44(4)9-10-62-35(56)21-44/h23-34,36-38,61H,7-22H2,1-6H3
InChIKeyDRWQJQNJSVPHNU-UHFFFAOYSA-N
XLogP9.33
TPSA142.50 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500929.04
LogP ≤ 59.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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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-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-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 21020786) is 1-O-(2-methyl-2-adamantyl) 5-O-(4-methyl-2-oxooxan-4-yl) 2,4-dimethyl-4-(3-methyl-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-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-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)C1C2CCC(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-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 DRWQJQNJSVPHNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H66F6O10/c1-23-29-17-30(19-47(61,48(50,51)52)49(53,54)55)33(18-29)36(23)37-34(39(57)63-40(37)58)20-43(3,41(59)65-46(6)31-12-25-11-26(14-31)15-32(46)13-25)22-45(5,38-24(2)27-7-8-28(38)16-27)42(60)64-44(4)9-10-62-35(56)21-44/h23-34,36-38,61H,7-22H2,1-6H3.
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-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-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 929.04 g/mol, XLogP of 9.33, 12 rotatable bonds, 1 hydrogen bond donors, and 10 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-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 21020786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).