4-O-(1-adamantyl) 1-O-tert-butyl 7-O-(4,4-dimethylpentyl) 1,1,4,7-tetramethylnonane-1,4,7-tricarboxylate;4-O-(1-adamantyl) 7-O-(4,4-dimethylpentyl) 1-O-(1,1-diphenylethyl) 1,1,4,7-tetramethylnonane-1,4,7-tricarboxylate;1-O-tert-butyl 7-O-(4,4-dimethylpentyl) 4-O-methyl 1,1,4,7-tetramethylnonane-1,4,7-tricarboxylate

C112H184O18 — CID 159015580

IUPAC4-O-(1-adamantyl) 1-O-tert-butyl 7-O-(4,4-dimethylpentyl) 1,1,4,7-tetramethylnonane-1,4,7-tricarboxylate;4-O-(1-adamantyl) 7-O-(4,4-dimethylpentyl) 1-O-(1,1-diphenylethyl) 1,1,4,7-tetramethylnonane-1,4,7-tricarboxylate;1-O-tert-butyl 7-O-(4,4-dimethylpentyl) 4-O-methyl 1,1,4,7-tetramethylnonane-1,4,7-tricarboxylate
SMILESCCC(C)(CCC(C)(CCC(C)(C)C(=O)OC(C)(C)C)C(=O)OC)C(=O)OCCCC(C)(C)C.CCC(C)(CCC(C)(CCC(C)(C)C(=O)OC(C)(C)C)C(=O)OC12CC3CC(CC(C3)C1)C2)C(=O)OCCCC(C)(C)C.CCC(C)(CCC(C)(CCC(C)(C)C(=O)OC(C)(c1ccccc1)c1ccccc1)C(=O)OC12CC3CC(CC(C3)C1)C2)C(=O)OCCCC(C)(C)C
InChIInChI=1S/C47H68O6.C37H64O6.C28H52O6/c1-10-44(7,40(49)51-27-17-22-42(2,3)4)25-26-45(8,41(50)53-47-31-34-28-35(32-47)30-36(29-34)33-47)24-23-43(5,6)39(48)52-46(9,37-18-13-11-14-19-37)38-20-15-12-16-21-38;1-12-35(10,30(39)41-19-13-14-32(2,3)4)17-18-36(11,16-15-34(8,9)29(38)42-33(5,6)7)31(40)43-37-23-26-20-27(24-37)22-28(21-26)25-37;1-13-27(10,23(31)33-20-14-15-24(2,3)4)18-19-28(11,22(30)32-12)17-16-26(8,9)21(29)34-25(5,6)7/h11-16,18-21,34-36H,10,17,22-33H2,1-9H3;26-28H,12-25H2,1-11H3;13-20H2,1-12H3
InChIKeyJTAUXOMPWYOVHO-UHFFFAOYSA-N
MW1818.69 g/mol
LogP27.48
Rot. Bonds44

About 4-O-(1-adamantyl) 1-O-tert-butyl 7-O-(4,4-dimethylpentyl) 1,1,4,7-tetramethylnonane-1,4,7-tricarboxylate;4-O-(1-adamantyl) 7-O-(4,4-dimethylpentyl) 1-O-(1,1-diphenylethyl) 1,1,4,7-tetramethylnonane-1,4,7-tricarboxylate;1-O-tert-butyl 7-O-(4,4-dimethylpentyl) 4-O-methyl 1,1,4,7-tetramethylnonane-1,4,7-tricarboxylate

4-O-(1-adamantyl) 1-O-tert-butyl 7-O-(4,4-dimethylpentyl) 1,1,4,7-tetramethylnonane-1,4,7-tricarboxylate;4-O-(1-adamantyl) 7-O-(4,4-dimethylpentyl) 1-O-(1,1-diphenylethyl) 1,1,4,7-tetramethylnonane-1,4,7-tricarboxylate;1-O-tert-butyl 7-O-(4,4-dimethylpentyl) 4-O-methyl 1,1,4,7-tetramethylnonane-1,4,7-tricarboxylate (PubChem CID 159015580) has the molecular formula C112H184O18 and a molecular weight of 1818.69 g/mol. Its IUPAC name is 4-O-(1-adamantyl) 1-O-tert-butyl 7-O-(4,4-dimethylpentyl) 1,1,4,7-tetramethylnonane-1,4,7-tricarboxylate;4-O-(1-adamantyl) 7-O-(4,4-dimethylpentyl) 1-O-(1,1-diphenylethyl) 1,1,4,7-tetramethylnonane-1,4,7-tricarboxylate;1-O-tert-butyl 7-O-(4,4-dimethylpentyl) 4-O-methyl 1,1,4,7-tetramethylnonane-1,4,7-tricarboxylate.

Molecular Properties

Compound Name4-O-(1-adamantyl) 1-O-tert-butyl 7-O-(4,4-dimethylpentyl) 1,1,4,7-tetramethylnonane-1,4,7-tricarboxylate;4-O-(1-adamantyl) 7-O-(4,4-dimethylpentyl) 1-O-(1,1-diphenylethyl) 1,1,4,7-tetramethylnonane-1,4,7-tricarboxylate;1-O-tert-butyl 7-O-(4,4-dimethylpentyl) 4-O-methyl 1,1,4,7-tetramethylnonane-1,4,7-tricarboxylate
PubChem CID159015580
Molecular FormulaC112H184O18
Molecular Weight1818.69 g/mol
Exact Mass1817.35
IUPAC Name4-O-(1-adamantyl) 1-O-tert-butyl 7-O-(4,4-dimethylpentyl) 1,1,4,7-tetramethylnonane-1,4,7-tricarboxylate;4-O-(1-adamantyl) 7-O-(4,4-dimethylpentyl) 1-O-(1,1-diphenylethyl) 1,1,4,7-tetramethylnonane-1,4,7-tricarboxylate;1-O-tert-butyl 7-O-(4,4-dimethylpentyl) 4-O-methyl 1,1,4,7-tetramethylnonane-1,4,7-tricarboxylate
SMILESCCC(C)(CCC(C)(CCC(C)(C)C(=O)OC(C)(C)C)C(=O)OC)C(=O)OCCCC(C)(C)C.CCC(C)(CCC(C)(CCC(C)(C)C(=O)OC(C)(C)C)C(=O)OC12CC3CC(CC(C3)C1)C2)C(=O)OCCCC(C)(C)C.CCC(C)(CCC(C)(CCC(C)(C)C(=O)OC(C)(c1ccccc1)c1ccccc1)C(=O)OC12CC3CC(CC(C3)C1)C2)C(=O)OCCCC(C)(C)C
InChIInChI=1S/C47H68O6.C37H64O6.C28H52O6/c1-10-44(7,40(49)51-27-17-22-42(2,3)4)25-26-45(8,41(50)53-47-31-34-28-35(32-47)30-36(29-34)33-47)24-23-43(5,6)39(48)52-46(9,37-18-13-11-14-19-37)38-20-15-12-16-21-38;1-12-35(10,30(39)41-19-13-14-32(2,3)4)17-18-36(11,16-15-34(8,9)29(38)42-33(5,6)7)31(40)43-37-23-26-20-27(24-37)22-28(21-26)25-37;1-13-27(10,23(31)33-20-14-15-24(2,3)4)18-19-28(11,22(30)32-12)17-16-26(8,9)21(29)34-25(5,6)7/h11-16,18-21,34-36H,10,17,22-33H2,1-9H3;26-28H,12-25H2,1-11H3;13-20H2,1-12H3
InChIKeyJTAUXOMPWYOVHO-UHFFFAOYSA-N
XLogP27.48
TPSA236.70 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds44
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001818.69
LogP ≤ 527.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 4-O-(1-adamantyl) 1-O-tert-butyl 7-O-(4,4-dimethylpentyl) 1,1,4,7-tetramethylnonane-1,4,7-tricarboxylate;4-O-(1-adamantyl) 7-O-(4,4-dimethylpentyl) 1-O-(1,1-diphenylethyl) 1,1,4,7-tetramethylnonane-1,4,7-tricarboxylate;1-O-tert-butyl 7-O-(4,4-dimethylpentyl) 4-O-methyl 1,1,4,7-tetramethylnonane-1,4,7-tricarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-O-(1-adamantyl) 1-O-tert-butyl 7-O-(4,4-dimethylpentyl) 1,1,4,7-tetramethylnonane-1,4,7-tricarboxylate;4-O-(1-adamantyl) 7-O-(4,4-dimethylpentyl) 1-O-(1,1-diphenylethyl) 1,1,4,7-tetramethylnonane-1,4,7-tricarboxylate;1-O-tert-butyl 7-O-(4,4-dimethylpentyl) 4-O-methyl 1,1,4,7-tetramethylnonane-1,4,7-tricarboxylate?
The IUPAC name of 4-O-(1-adamantyl) 1-O-tert-butyl 7-O-(4,4-dimethylpentyl) 1,1,4,7-tetramethylnonane-1,4,7-tricarboxylate;4-O-(1-adamantyl) 7-O-(4,4-dimethylpentyl) 1-O-(1,1-diphenylethyl) 1,1,4,7-tetramethylnonane-1,4,7-tricarboxylate;1-O-tert-butyl 7-O-(4,4-dimethylpentyl) 4-O-methyl 1,1,4,7-tetramethylnonane-1,4,7-tricarboxylate (CID 159015580) is 4-O-(1-adamantyl) 1-O-tert-butyl 7-O-(4,4-dimethylpentyl) 1,1,4,7-tetramethylnonane-1,4,7-tricarboxylate;4-O-(1-adamantyl) 7-O-(4,4-dimethylpentyl) 1-O-(1,1-diphenylethyl) 1,1,4,7-tetramethylnonane-1,4,7-tricarboxylate;1-O-tert-butyl 7-O-(4,4-dimethylpentyl) 4-O-methyl 1,1,4,7-tetramethylnonane-1,4,7-tricarboxylate.
What is the SMILES notation for 4-O-(1-adamantyl) 1-O-tert-butyl 7-O-(4,4-dimethylpentyl) 1,1,4,7-tetramethylnonane-1,4,7-tricarboxylate;4-O-(1-adamantyl) 7-O-(4,4-dimethylpentyl) 1-O-(1,1-diphenylethyl) 1,1,4,7-tetramethylnonane-1,4,7-tricarboxylate;1-O-tert-butyl 7-O-(4,4-dimethylpentyl) 4-O-methyl 1,1,4,7-tetramethylnonane-1,4,7-tricarboxylate?
The canonical SMILES for 4-O-(1-adamantyl) 1-O-tert-butyl 7-O-(4,4-dimethylpentyl) 1,1,4,7-tetramethylnonane-1,4,7-tricarboxylate;4-O-(1-adamantyl) 7-O-(4,4-dimethylpentyl) 1-O-(1,1-diphenylethyl) 1,1,4,7-tetramethylnonane-1,4,7-tricarboxylate;1-O-tert-butyl 7-O-(4,4-dimethylpentyl) 4-O-methyl 1,1,4,7-tetramethylnonane-1,4,7-tricarboxylate is CCC(C)(CCC(C)(CCC(C)(C)C(=O)OC(C)(C)C)C(=O)OC)C(=O)OCCCC(C)(C)C.CCC(C)(CCC(C)(CCC(C)(C)C(=O)OC(C)(C)C)C(=O)OC12CC3CC(CC(C3)C1)C2)C(=O)OCCCC(C)(C)C.CCC(C)(CCC(C)(CCC(C)(C)C(=O)OC(C)(c1ccccc1)c1ccccc1)C(=O)OC12CC3CC(CC(C3)C1)C2)C(=O)OCCCC(C)(C)C.
What is the InChIKey of 4-O-(1-adamantyl) 1-O-tert-butyl 7-O-(4,4-dimethylpentyl) 1,1,4,7-tetramethylnonane-1,4,7-tricarboxylate;4-O-(1-adamantyl) 7-O-(4,4-dimethylpentyl) 1-O-(1,1-diphenylethyl) 1,1,4,7-tetramethylnonane-1,4,7-tricarboxylate;1-O-tert-butyl 7-O-(4,4-dimethylpentyl) 4-O-methyl 1,1,4,7-tetramethylnonane-1,4,7-tricarboxylate?
The InChIKey is JTAUXOMPWYOVHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H68O6.C37H64O6.C28H52O6/c1-10-44(7,40(49)51-27-17-22-42(2,3)4)25-26-45(8,41(50)53-47-31-34-28-35(32-47)30-36(29-34)33-47)24-23-43(5,6)39(48)52-46(9,37-18-13-11-14-19-37)38-20-15-12-16-21-38;1-12-35(10,30(39)41-19-13-14-32(2,3)4)17-18-36(11,16-15-34(8,9)29(38)42-33(5,6)7)31(40)43-37-23-26-20-27(24-37)22-28(21-26)25-37;1-13-27(10,23(31)33-20-14-15-24(2,3)4)18-19-28(11,22(30)32-12)17-16-26(8,9)21(29)34-25(5,6)7/h11-16,18-21,34-36H,10,17,22-33H2,1-9H3;26-28H,12-25H2,1-11H3;13-20H2,1-12H3.
What are the key properties of 4-O-(1-adamantyl) 1-O-tert-butyl 7-O-(4,4-dimethylpentyl) 1,1,4,7-tetramethylnonane-1,4,7-tricarboxylate;4-O-(1-adamantyl) 7-O-(4,4-dimethylpentyl) 1-O-(1,1-diphenylethyl) 1,1,4,7-tetramethylnonane-1,4,7-tricarboxylate;1-O-tert-butyl 7-O-(4,4-dimethylpentyl) 4-O-methyl 1,1,4,7-tetramethylnonane-1,4,7-tricarboxylate?
4-O-(1-adamantyl) 1-O-tert-butyl 7-O-(4,4-dimethylpentyl) 1,1,4,7-tetramethylnonane-1,4,7-tricarboxylate;4-O-(1-adamantyl) 7-O-(4,4-dimethylpentyl) 1-O-(1,1-diphenylethyl) 1,1,4,7-tetramethylnonane-1,4,7-tricarboxylate;1-O-tert-butyl 7-O-(4,4-dimethylpentyl) 4-O-methyl 1,1,4,7-tetramethylnonane-1,4,7-tricarboxylate has a molecular weight of 1818.69 g/mol, XLogP of 27.48, 44 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(1-adamantyl) 1-O-tert-butyl 7-O-(4,4-dimethylpentyl) 1,1,4,7-tetramethylnonane-1,4,7-tricarboxylate;4-O-(1-adamantyl) 7-O-(4,4-dimethylpentyl) 1-O-(1,1-diphenylethyl) 1,1,4,7-tetramethylnonane-1,4,7-tricarboxylate;1-O-tert-butyl 7-O-(4,4-dimethylpentyl) 4-O-methyl 1,1,4,7-tetramethylnonane-1,4,7-tricarboxylate is sourced from PubChem (CID 159015580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).