1-O-(3-hydroxy-1-adamantyl) 6-O-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 5-[[(2S)-6-(2-hydroxypropan-2-yl)-3-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-2-methylhexanedioate

C35H52F6O7 — CID 89167864

IUPAC1-O-(3-hydroxy-1-adamantyl) 6-O-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 5-[[(2S)-6-(2-hydroxypropan-2-yl)-3-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-2-methylhexanedioate
SMILESCC(CC(O)(C(F)(F)F)C(F)(F)F)OC(=O)C(CCC(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2)C[C@H]1C(C)C2CC1C(C(C)(C)O)C2
InChIInChI=1S/C35H52F6O7/c1-18(28(42)48-32-15-21-8-22(16-32)14-31(45,13-21)17-32)6-7-23(9-25-20(3)24-10-26(25)27(11-24)30(4,5)44)29(43)47-19(2)12-33(46,34(36,37)38)35(39,40)41/h18-27,44-46H,6-17H2,1-5H3/t18?,19?,20?,21?,22?,23?,24?,25-,26?,27?,31?,32?/m0/s1
InChIKeyBAMIBXICRGENGE-WVSFEBQBSA-N
MW698.78 g/mol
LogP6.89
Rot. Bonds12

About 1-O-(3-hydroxy-1-adamantyl) 6-O-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 5-[[(2S)-6-(2-hydroxypropan-2-yl)-3-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-2-methylhexanedioate

1-O-(3-hydroxy-1-adamantyl) 6-O-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 5-[[(2S)-6-(2-hydroxypropan-2-yl)-3-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-2-methylhexanedioate (PubChem CID 89167864) has the molecular formula C35H52F6O7 and a molecular weight of 698.78 g/mol. Its IUPAC name is 1-O-(3-hydroxy-1-adamantyl) 6-O-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 5-[[(2S)-6-(2-hydroxypropan-2-yl)-3-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-2-methylhexanedioate.

Molecular Properties

Compound Name1-O-(3-hydroxy-1-adamantyl) 6-O-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 5-[[(2S)-6-(2-hydroxypropan-2-yl)-3-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-2-methylhexanedioate
PubChem CID89167864
Molecular FormulaC35H52F6O7
Molecular Weight698.78 g/mol
Exact Mass698.36
IUPAC Name1-O-(3-hydroxy-1-adamantyl) 6-O-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 5-[[(2S)-6-(2-hydroxypropan-2-yl)-3-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-2-methylhexanedioate
SMILESCC(CC(O)(C(F)(F)F)C(F)(F)F)OC(=O)C(CCC(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2)C[C@H]1C(C)C2CC1C(C(C)(C)O)C2
InChIInChI=1S/C35H52F6O7/c1-18(28(42)48-32-15-21-8-22(16-32)14-31(45,13-21)17-32)6-7-23(9-25-20(3)24-10-26(25)27(11-24)30(4,5)44)29(43)47-19(2)12-33(46,34(36,37)38)35(39,40)41/h18-27,44-46H,6-17H2,1-5H3/t18?,19?,20?,21?,22?,23?,24?,25-,26?,27?,31?,32?/m0/s1
InChIKeyBAMIBXICRGENGE-WVSFEBQBSA-N
XLogP6.89
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.78
LogP ≤ 56.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-O-(3-hydroxy-1-adamantyl) 6-O-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 5-[[(2S)-6-(2-hydroxypropan-2-yl)-3-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-2-methylhexanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-(3-hydroxy-1-adamantyl) 6-O-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 5-[[(2S)-6-(2-hydroxypropan-2-yl)-3-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-2-methylhexanedioate?
The IUPAC name of 1-O-(3-hydroxy-1-adamantyl) 6-O-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 5-[[(2S)-6-(2-hydroxypropan-2-yl)-3-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-2-methylhexanedioate (CID 89167864) is 1-O-(3-hydroxy-1-adamantyl) 6-O-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 5-[[(2S)-6-(2-hydroxypropan-2-yl)-3-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-2-methylhexanedioate.
What is the SMILES notation for 1-O-(3-hydroxy-1-adamantyl) 6-O-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 5-[[(2S)-6-(2-hydroxypropan-2-yl)-3-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-2-methylhexanedioate?
The canonical SMILES for 1-O-(3-hydroxy-1-adamantyl) 6-O-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 5-[[(2S)-6-(2-hydroxypropan-2-yl)-3-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-2-methylhexanedioate is CC(CC(O)(C(F)(F)F)C(F)(F)F)OC(=O)C(CCC(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2)C[C@H]1C(C)C2CC1C(C(C)(C)O)C2.
What is the InChIKey of 1-O-(3-hydroxy-1-adamantyl) 6-O-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 5-[[(2S)-6-(2-hydroxypropan-2-yl)-3-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-2-methylhexanedioate?
The InChIKey is BAMIBXICRGENGE-WVSFEBQBSA-N. The full InChI is InChI=1S/C35H52F6O7/c1-18(28(42)48-32-15-21-8-22(16-32)14-31(45,13-21)17-32)6-7-23(9-25-20(3)24-10-26(25)27(11-24)30(4,5)44)29(43)47-19(2)12-33(46,34(36,37)38)35(39,40)41/h18-27,44-46H,6-17H2,1-5H3/t18?,19?,20?,21?,22?,23?,24?,25-,26?,27?,31?,32?/m0/s1.
What are the key properties of 1-O-(3-hydroxy-1-adamantyl) 6-O-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 5-[[(2S)-6-(2-hydroxypropan-2-yl)-3-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-2-methylhexanedioate?
1-O-(3-hydroxy-1-adamantyl) 6-O-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 5-[[(2S)-6-(2-hydroxypropan-2-yl)-3-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-2-methylhexanedioate has a molecular weight of 698.78 g/mol, XLogP of 6.89, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(3-hydroxy-1-adamantyl) 6-O-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 5-[[(2S)-6-(2-hydroxypropan-2-yl)-3-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-2-methylhexanedioate is sourced from PubChem (CID 89167864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).