1-O-[3-(3-hydroxypropyl)-1-adamantyl] 7-O-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2,2,6-trimethyl-6-(4-phenylhexyl)heptanedioate

C41H60F6O6 — CID 58151132

IUPAC1-O-[3-(3-hydroxypropyl)-1-adamantyl] 7-O-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2,2,6-trimethyl-6-(4-phenylhexyl)heptanedioate
SMILESCCC(CCCC(C)(CCCC(C)(C)C(=O)OC12CC3CC(CC(CCCO)(C3)C1)C2)C(=O)OC(C)CC(O)(C(F)(F)F)C(F)(F)F)c1ccccc1
InChIInChI=1S/C41H60F6O6/c1-6-31(32-13-8-7-9-14-32)15-10-17-36(5,34(50)52-28(2)22-39(51,40(42,43)44)41(45,46)47)18-11-16-35(3,4)33(49)53-38-25-29-21-30(26-38)24-37(23-29,27-38)19-12-20-48/h7-9,13-14,28-31,48,51H,6,10-12,15-27H2,1-5H3
InChIKeyXWUZBYYHSCUZDE-UHFFFAOYSA-N
MW762.91 g/mol
LogP10.39
Rot. Bonds19

About 1-O-[3-(3-hydroxypropyl)-1-adamantyl] 7-O-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2,2,6-trimethyl-6-(4-phenylhexyl)heptanedioate

1-O-[3-(3-hydroxypropyl)-1-adamantyl] 7-O-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2,2,6-trimethyl-6-(4-phenylhexyl)heptanedioate (PubChem CID 58151132) has the molecular formula C41H60F6O6 and a molecular weight of 762.91 g/mol. Its IUPAC name is 1-O-[3-(3-hydroxypropyl)-1-adamantyl] 7-O-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2,2,6-trimethyl-6-(4-phenylhexyl)heptanedioate.

Molecular Properties

Compound Name1-O-[3-(3-hydroxypropyl)-1-adamantyl] 7-O-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2,2,6-trimethyl-6-(4-phenylhexyl)heptanedioate
PubChem CID58151132
Molecular FormulaC41H60F6O6
Molecular Weight762.91 g/mol
Exact Mass762.43
IUPAC Name1-O-[3-(3-hydroxypropyl)-1-adamantyl] 7-O-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2,2,6-trimethyl-6-(4-phenylhexyl)heptanedioate
SMILESCCC(CCCC(C)(CCCC(C)(C)C(=O)OC12CC3CC(CC(CCCO)(C3)C1)C2)C(=O)OC(C)CC(O)(C(F)(F)F)C(F)(F)F)c1ccccc1
InChIInChI=1S/C41H60F6O6/c1-6-31(32-13-8-7-9-14-32)15-10-17-36(5,34(50)52-28(2)22-39(51,40(42,43)44)41(45,46)47)18-11-16-35(3,4)33(49)53-38-25-29-21-30(26-38)24-37(23-29,27-38)19-12-20-48/h7-9,13-14,28-31,48,51H,6,10-12,15-27H2,1-5H3
InChIKeyXWUZBYYHSCUZDE-UHFFFAOYSA-N
XLogP10.39
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.91
LogP ≤ 510.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-O-[3-(3-hydroxypropyl)-1-adamantyl] 7-O-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2,2,6-trimethyl-6-(4-phenylhexyl)heptanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-[3-(3-hydroxypropyl)-1-adamantyl] 7-O-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2,2,6-trimethyl-6-(4-phenylhexyl)heptanedioate?
The IUPAC name of 1-O-[3-(3-hydroxypropyl)-1-adamantyl] 7-O-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2,2,6-trimethyl-6-(4-phenylhexyl)heptanedioate (CID 58151132) is 1-O-[3-(3-hydroxypropyl)-1-adamantyl] 7-O-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2,2,6-trimethyl-6-(4-phenylhexyl)heptanedioate.
What is the SMILES notation for 1-O-[3-(3-hydroxypropyl)-1-adamantyl] 7-O-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2,2,6-trimethyl-6-(4-phenylhexyl)heptanedioate?
The canonical SMILES for 1-O-[3-(3-hydroxypropyl)-1-adamantyl] 7-O-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2,2,6-trimethyl-6-(4-phenylhexyl)heptanedioate is CCC(CCCC(C)(CCCC(C)(C)C(=O)OC12CC3CC(CC(CCCO)(C3)C1)C2)C(=O)OC(C)CC(O)(C(F)(F)F)C(F)(F)F)c1ccccc1.
What is the InChIKey of 1-O-[3-(3-hydroxypropyl)-1-adamantyl] 7-O-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2,2,6-trimethyl-6-(4-phenylhexyl)heptanedioate?
The InChIKey is XWUZBYYHSCUZDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H60F6O6/c1-6-31(32-13-8-7-9-14-32)15-10-17-36(5,34(50)52-28(2)22-39(51,40(42,43)44)41(45,46)47)18-11-16-35(3,4)33(49)53-38-25-29-21-30(26-38)24-37(23-29,27-38)19-12-20-48/h7-9,13-14,28-31,48,51H,6,10-12,15-27H2,1-5H3.
What are the key properties of 1-O-[3-(3-hydroxypropyl)-1-adamantyl] 7-O-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2,2,6-trimethyl-6-(4-phenylhexyl)heptanedioate?
1-O-[3-(3-hydroxypropyl)-1-adamantyl] 7-O-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2,2,6-trimethyl-6-(4-phenylhexyl)heptanedioate has a molecular weight of 762.91 g/mol, XLogP of 10.39, 19 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[3-(3-hydroxypropyl)-1-adamantyl] 7-O-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2,2,6-trimethyl-6-(4-phenylhexyl)heptanedioate is sourced from PubChem (CID 58151132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).