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

C50H92O10 — CID 157317864

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

5-O-[2-(1-adamantyl)butan-2-yl] 3-O-(3,5-dihydroxy-1-adamantyl) 1-O-(5,5-dimethyl-2-oxooxolan-3-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate;methane (PubChem CID 157317864) has the molecular formula C50H92O10 and a molecular weight of 853.28 g/mol. Its IUPAC name is 5-O-[2-(1-adamantyl)butan-2-yl] 3-O-(3,5-dihydroxy-1-adamantyl) 1-O-(5,5-dimethyl-2-oxooxolan-3-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate;methane.

Molecular Properties

• Compound Name: 5-O-[2-(1-adamantyl)butan-2-yl] 3-O-(3,5-dihydroxy-1-adamantyl) 1-O-(5,5-dimethyl-2-oxooxolan-3-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate;methane
• PubChem CID: 157317864
• Molecular Formula: C50H92O10
• Molecular Weight: 853.28 g/mol
• Exact Mass: 852.67
• IUPAC Name: 5-O-[2-(1-adamantyl)butan-2-yl] 3-O-(3,5-dihydroxy-1-adamantyl) 1-O-(5,5-dimethyl-2-oxooxolan-3-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate;methane
• SMILES: C.C.C.C.C.C.CCC(C)(CC(C)(CC(C)(C)C(=O)OC1CC(C)(C)OC1=O)C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2)C(=O)OC(C)(CC)C12CC3CC(CC(C3)C1)C2
• InChI: InChI=1S/C44H68O10.6CH4/c1-10-38(7,34(47)53-40(9,11-2)41-15-27-12-28(16-41)14-29(13-27)17-41)23-39(8,22-36(3,4)33(46)51-31-21-37(5,6)52-32(31)45)35(48)54-44-20-30-18-42(49,25-44)24-43(50,19-30)26-44;;;;;;/h27-31,49-50H,10-26H2,1-9H3;6*1H4
• InChIKey: BDUXSMGZOKKZEP-UHFFFAOYSA-N
• XLogP: 11.34
• TPSA: 145.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	853.28
LogP ≤ 5	11.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-O-[2-(1-adamantyl)butan-2-yl] 3-O-(3,5-dihydroxy-1-adamantyl) 1-O-(5,5-dimethyl-2-oxooxolan-3-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate;methane?

The IUPAC name of 5-O-[2-(1-adamantyl)butan-2-yl] 3-O-(3,5-dihydroxy-1-adamantyl) 1-O-(5,5-dimethyl-2-oxooxolan-3-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate;methane (CID 157317864) is 5-O-[2-(1-adamantyl)butan-2-yl] 3-O-(3,5-dihydroxy-1-adamantyl) 1-O-(5,5-dimethyl-2-oxooxolan-3-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate;methane.

What is the SMILES notation for 5-O-[2-(1-adamantyl)butan-2-yl] 3-O-(3,5-dihydroxy-1-adamantyl) 1-O-(5,5-dimethyl-2-oxooxolan-3-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate;methane?

The canonical SMILES for 5-O-[2-(1-adamantyl)butan-2-yl] 3-O-(3,5-dihydroxy-1-adamantyl) 1-O-(5,5-dimethyl-2-oxooxolan-3-yl) 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(C)(C)OC1=O)C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2)C(=O)OC(C)(CC)C12CC3CC(CC(C3)C1)C2.

What is the InChIKey of 5-O-[2-(1-adamantyl)butan-2-yl] 3-O-(3,5-dihydroxy-1-adamantyl) 1-O-(5,5-dimethyl-2-oxooxolan-3-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate;methane?

The InChIKey is BDUXSMGZOKKZEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H68O10.6CH4/c1-10-38(7,34(47)53-40(9,11-2)41-15-27-12-28(16-41)14-29(13-27)17-41)23-39(8,22-36(3,4)33(46)51-31-21-37(5,6)52-32(31)45)35(48)54-44-20-30-18-42(49,25-44)24-43(50,19-30)26-44;;;;;;/h27-31,49-50H,10-26H2,1-9H3;6*1H4.

What are the key properties of 5-O-[2-(1-adamantyl)butan-2-yl] 3-O-(3,5-dihydroxy-1-adamantyl) 1-O-(5,5-dimethyl-2-oxooxolan-3-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate;methane?

5-O-[2-(1-adamantyl)butan-2-yl] 3-O-(3,5-dihydroxy-1-adamantyl) 1-O-(5,5-dimethyl-2-oxooxolan-3-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate;methane has a molecular weight of 853.28 g/mol, XLogP of 11.34, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-O-[2-(1-adamantyl)butan-2-yl] 3-O-(3,5-dihydroxy-1-adamantyl) 1-O-(5,5-dimethyl-2-oxooxolan-3-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate;methane is sourced from PubChem (CID 157317864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).