5-O-[2-(1-adamantyl)propan-2-yl] 1-O-(2,2-dimethyl-5-oxooxolan-3-yl) 3-O-(3-hydroxy-1-adamantyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate;methane

C49H90O9 — CID 158585360

IUPAC5-O-[2-(1-adamantyl)propan-2-yl] 1-O-(2,2-dimethyl-5-oxooxolan-3-yl) 3-O-(3-hydroxy-1-adamantyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate;methane
SMILESC.C.C.C.C.C.CCC(C)(CC(C)(CC(C)(C)C(=O)OC1CC(=O)OC1(C)C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2)C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C43H66O9.6CH4/c1-10-39(8,34(46)51-38(6,7)41-16-26-11-27(17-41)13-28(12-26)18-41)24-40(9,23-36(2,3)33(45)49-31-15-32(44)50-37(31,4)5)35(47)52-43-21-29-14-30(22-43)20-42(48,19-29)25-43;;;;;;/h26-31,48H,10-25H2,1-9H3;6*1H4
InChIKeyHTTKGYZAXXSLLB-UHFFFAOYSA-N
MW823.25 g/mol
LogP11.83
Rot. Bonds12

About 5-O-[2-(1-adamantyl)propan-2-yl] 1-O-(2,2-dimethyl-5-oxooxolan-3-yl) 3-O-(3-hydroxy-1-adamantyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate;methane

5-O-[2-(1-adamantyl)propan-2-yl] 1-O-(2,2-dimethyl-5-oxooxolan-3-yl) 3-O-(3-hydroxy-1-adamantyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate;methane (PubChem CID 158585360) has the molecular formula C49H90O9 and a molecular weight of 823.25 g/mol. Its IUPAC name is 5-O-[2-(1-adamantyl)propan-2-yl] 1-O-(2,2-dimethyl-5-oxooxolan-3-yl) 3-O-(3-hydroxy-1-adamantyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate;methane.

Molecular Properties

Compound Name5-O-[2-(1-adamantyl)propan-2-yl] 1-O-(2,2-dimethyl-5-oxooxolan-3-yl) 3-O-(3-hydroxy-1-adamantyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate;methane
PubChem CID158585360
Molecular FormulaC49H90O9
Molecular Weight823.25 g/mol
Exact Mass822.66
IUPAC Name5-O-[2-(1-adamantyl)propan-2-yl] 1-O-(2,2-dimethyl-5-oxooxolan-3-yl) 3-O-(3-hydroxy-1-adamantyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate;methane
SMILESC.C.C.C.C.C.CCC(C)(CC(C)(CC(C)(C)C(=O)OC1CC(=O)OC1(C)C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2)C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C43H66O9.6CH4/c1-10-39(8,34(46)51-38(6,7)41-16-26-11-27(17-41)13-28(12-26)18-41)24-40(9,23-36(2,3)33(45)49-31-15-32(44)50-37(31,4)5)35(47)52-43-21-29-14-30(22-43)20-42(48,19-29)25-43;;;;;;/h26-31,48H,10-25H2,1-9H3;6*1H4
InChIKeyHTTKGYZAXXSLLB-UHFFFAOYSA-N
XLogP11.83
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.25
LogP ≤ 511.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-O-[2-(1-adamantyl)propan-2-yl] 1-O-(2,2-dimethyl-5-oxooxolan-3-yl) 3-O-(3-hydroxy-1-adamantyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate;methane?
The IUPAC name of 5-O-[2-(1-adamantyl)propan-2-yl] 1-O-(2,2-dimethyl-5-oxooxolan-3-yl) 3-O-(3-hydroxy-1-adamantyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate;methane (CID 158585360) is 5-O-[2-(1-adamantyl)propan-2-yl] 1-O-(2,2-dimethyl-5-oxooxolan-3-yl) 3-O-(3-hydroxy-1-adamantyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate;methane.
What is the SMILES notation for 5-O-[2-(1-adamantyl)propan-2-yl] 1-O-(2,2-dimethyl-5-oxooxolan-3-yl) 3-O-(3-hydroxy-1-adamantyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate;methane?
The canonical SMILES for 5-O-[2-(1-adamantyl)propan-2-yl] 1-O-(2,2-dimethyl-5-oxooxolan-3-yl) 3-O-(3-hydroxy-1-adamantyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate;methane is C.C.C.C.C.C.CCC(C)(CC(C)(CC(C)(C)C(=O)OC1CC(=O)OC1(C)C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2)C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 5-O-[2-(1-adamantyl)propan-2-yl] 1-O-(2,2-dimethyl-5-oxooxolan-3-yl) 3-O-(3-hydroxy-1-adamantyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate;methane?
The InChIKey is HTTKGYZAXXSLLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H66O9.6CH4/c1-10-39(8,34(46)51-38(6,7)41-16-26-11-27(17-41)13-28(12-26)18-41)24-40(9,23-36(2,3)33(45)49-31-15-32(44)50-37(31,4)5)35(47)52-43-21-29-14-30(22-43)20-42(48,19-29)25-43;;;;;;/h26-31,48H,10-25H2,1-9H3;6*1H4.
What are the key properties of 5-O-[2-(1-adamantyl)propan-2-yl] 1-O-(2,2-dimethyl-5-oxooxolan-3-yl) 3-O-(3-hydroxy-1-adamantyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate;methane?
5-O-[2-(1-adamantyl)propan-2-yl] 1-O-(2,2-dimethyl-5-oxooxolan-3-yl) 3-O-(3-hydroxy-1-adamantyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate;methane has a molecular weight of 823.25 g/mol, XLogP of 11.83, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[2-(1-adamantyl)propan-2-yl] 1-O-(2,2-dimethyl-5-oxooxolan-3-yl) 3-O-(3-hydroxy-1-adamantyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate;methane is sourced from PubChem (CID 158585360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).