7-O-(3-hydroxy-1-adamantyl) 1-O-(2-methyl-2-adamantyl) 10-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 4-O-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 1,1,4,7,10-pentamethyldodecane-1,4,7,10-tetracarboxylate

C56H80F6O12 — CID 59557597

IUPAC7-O-(3-hydroxy-1-adamantyl) 1-O-(2-methyl-2-adamantyl) 10-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 4-O-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 1,1,4,7,10-pentamethyldodecane-1,4,7,10-tetracarboxylate
SMILESCCC(C)(CCC(C)(CCC(C)(CCC(C)(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3)C(=O)OC(C)CC(O)(C(F)(F)F)C(F)(F)F)C(=O)OC12CC3CC(CC(O)(C3)C1)C2)C(=O)OC1C2CC3C(=O)OC1C3C2
InChIInChI=1S/C56H80F6O12/c1-9-48(5,44(65)72-40-35-22-38-39(23-35)42(63)71-41(38)40)12-13-50(7,46(67)74-53-27-33-17-34(28-53)26-52(68,25-33)29-53)15-14-49(6,45(66)70-30(2)24-54(69,55(57,58)59)56(60,61)62)11-10-47(3,4)43(64)73-51(8)36-18-31-16-32(20-36)21-37(51)19-31/h30-41,68-69H,9-29H2,1-8H3
InChIKeyYKCHLNFNHDEVOI-UHFFFAOYSA-N
MW1059.23 g/mol
LogP10.84
Rot. Bonds20

About 7-O-(3-hydroxy-1-adamantyl) 1-O-(2-methyl-2-adamantyl) 10-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 4-O-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 1,1,4,7,10-pentamethyldodecane-1,4,7,10-tetracarboxylate

7-O-(3-hydroxy-1-adamantyl) 1-O-(2-methyl-2-adamantyl) 10-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 4-O-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 1,1,4,7,10-pentamethyldodecane-1,4,7,10-tetracarboxylate (PubChem CID 59557597) has the molecular formula C56H80F6O12 and a molecular weight of 1059.23 g/mol. Its IUPAC name is 7-O-(3-hydroxy-1-adamantyl) 1-O-(2-methyl-2-adamantyl) 10-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 4-O-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 1,1,4,7,10-pentamethyldodecane-1,4,7,10-tetracarboxylate.

Molecular Properties

Compound Name7-O-(3-hydroxy-1-adamantyl) 1-O-(2-methyl-2-adamantyl) 10-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 4-O-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 1,1,4,7,10-pentamethyldodecane-1,4,7,10-tetracarboxylate
PubChem CID59557597
Molecular FormulaC56H80F6O12
Molecular Weight1059.23 g/mol
Exact Mass1058.56
IUPAC Name7-O-(3-hydroxy-1-adamantyl) 1-O-(2-methyl-2-adamantyl) 10-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 4-O-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 1,1,4,7,10-pentamethyldodecane-1,4,7,10-tetracarboxylate
SMILESCCC(C)(CCC(C)(CCC(C)(CCC(C)(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3)C(=O)OC(C)CC(O)(C(F)(F)F)C(F)(F)F)C(=O)OC12CC3CC(CC(O)(C3)C1)C2)C(=O)OC1C2CC3C(=O)OC1C3C2
InChIInChI=1S/C56H80F6O12/c1-9-48(5,44(65)72-40-35-22-38-39(23-35)42(63)71-41(38)40)12-13-50(7,46(67)74-53-27-33-17-34(28-53)26-52(68,25-33)29-53)15-14-49(6,45(66)70-30(2)24-54(69,55(57,58)59)56(60,61)62)11-10-47(3,4)43(64)73-51(8)36-18-31-16-32(20-36)21-37(51)19-31/h30-41,68-69H,9-29H2,1-8H3
InChIKeyYKCHLNFNHDEVOI-UHFFFAOYSA-N
XLogP10.84
TPSA171.96 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001059.23
LogP ≤ 510.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 7-O-(3-hydroxy-1-adamantyl) 1-O-(2-methyl-2-adamantyl) 10-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 4-O-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 1,1,4,7,10-pentamethyldodecane-1,4,7,10-tetracarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-O-(3-hydroxy-1-adamantyl) 1-O-(2-methyl-2-adamantyl) 10-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 4-O-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 1,1,4,7,10-pentamethyldodecane-1,4,7,10-tetracarboxylate?
The IUPAC name of 7-O-(3-hydroxy-1-adamantyl) 1-O-(2-methyl-2-adamantyl) 10-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 4-O-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 1,1,4,7,10-pentamethyldodecane-1,4,7,10-tetracarboxylate (CID 59557597) is 7-O-(3-hydroxy-1-adamantyl) 1-O-(2-methyl-2-adamantyl) 10-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 4-O-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 1,1,4,7,10-pentamethyldodecane-1,4,7,10-tetracarboxylate.
What is the SMILES notation for 7-O-(3-hydroxy-1-adamantyl) 1-O-(2-methyl-2-adamantyl) 10-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 4-O-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 1,1,4,7,10-pentamethyldodecane-1,4,7,10-tetracarboxylate?
The canonical SMILES for 7-O-(3-hydroxy-1-adamantyl) 1-O-(2-methyl-2-adamantyl) 10-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 4-O-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 1,1,4,7,10-pentamethyldodecane-1,4,7,10-tetracarboxylate is CCC(C)(CCC(C)(CCC(C)(CCC(C)(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3)C(=O)OC(C)CC(O)(C(F)(F)F)C(F)(F)F)C(=O)OC12CC3CC(CC(O)(C3)C1)C2)C(=O)OC1C2CC3C(=O)OC1C3C2.
What is the InChIKey of 7-O-(3-hydroxy-1-adamantyl) 1-O-(2-methyl-2-adamantyl) 10-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 4-O-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 1,1,4,7,10-pentamethyldodecane-1,4,7,10-tetracarboxylate?
The InChIKey is YKCHLNFNHDEVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H80F6O12/c1-9-48(5,44(65)72-40-35-22-38-39(23-35)42(63)71-41(38)40)12-13-50(7,46(67)74-53-27-33-17-34(28-53)26-52(68,25-33)29-53)15-14-49(6,45(66)70-30(2)24-54(69,55(57,58)59)56(60,61)62)11-10-47(3,4)43(64)73-51(8)36-18-31-16-32(20-36)21-37(51)19-31/h30-41,68-69H,9-29H2,1-8H3.
What are the key properties of 7-O-(3-hydroxy-1-adamantyl) 1-O-(2-methyl-2-adamantyl) 10-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 4-O-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 1,1,4,7,10-pentamethyldodecane-1,4,7,10-tetracarboxylate?
7-O-(3-hydroxy-1-adamantyl) 1-O-(2-methyl-2-adamantyl) 10-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 4-O-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 1,1,4,7,10-pentamethyldodecane-1,4,7,10-tetracarboxylate has a molecular weight of 1059.23 g/mol, XLogP of 10.84, 20 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 7-O-(3-hydroxy-1-adamantyl) 1-O-(2-methyl-2-adamantyl) 10-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 4-O-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 1,1,4,7,10-pentamethyldodecane-1,4,7,10-tetracarboxylate is sourced from PubChem (CID 59557597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).