methane;(4-oxo-2-adamantyl)oxymethyl 10-(2,2-dimethylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate

C32H50O6 — CID 160989366

About methane;(4-oxo-2-adamantyl)oxymethyl 10-(2,2-dimethylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate

methane;(4-oxo-2-adamantyl)oxymethyl 10-(2,2-dimethylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate (PubChem CID 160989366) has the molecular formula C32H50O6 and a molecular weight of 530.75 g/mol. Its IUPAC name is methane;(4-oxo-2-adamantyl)oxymethyl 10-(2,2-dimethylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate.

Molecular Properties

• Compound Name: methane;(4-oxo-2-adamantyl)oxymethyl 10-(2,2-dimethylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
• PubChem CID: 160989366
• Molecular Formula: C32H50O6
• Molecular Weight: 530.75 g/mol
• Exact Mass: 530.36
• IUPAC Name: methane;(4-oxo-2-adamantyl)oxymethyl 10-(2,2-dimethylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
• SMILES: C.C.CCC(C)(C)C(=O)OC1CC2CC1C1C3CC(CC3C(=O)OCOC3C4CC5CC(C4)C(=O)C3C5)C21
• InChI: InChI=1S/C30H42O6.2CH4/c1-4-30(2,3)29(33)36-23-12-16-11-21(23)25-19-9-15(24(16)25)10-20(19)28(32)35-13-34-27-18-6-14-5-17(8-18)26(31)22(27)7-14;;/h14-25,27H,4-13H2,1-3H3;2*1H4
• InChIKey: TUKLIBRBPHTXJE-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.75
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methane;(4-oxo-2-adamantyl)oxymethyl 10-(2,2-dimethylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?

The IUPAC name of methane;(4-oxo-2-adamantyl)oxymethyl 10-(2,2-dimethylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate (CID 160989366) is methane;(4-oxo-2-adamantyl)oxymethyl 10-(2,2-dimethylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate.

What is the SMILES notation for methane;(4-oxo-2-adamantyl)oxymethyl 10-(2,2-dimethylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?

The canonical SMILES for methane;(4-oxo-2-adamantyl)oxymethyl 10-(2,2-dimethylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate is C.C.CCC(C)(C)C(=O)OC1CC2CC1C1C3CC(CC3C(=O)OCOC3C4CC5CC(C4)C(=O)C3C5)C21.

What is the InChIKey of methane;(4-oxo-2-adamantyl)oxymethyl 10-(2,2-dimethylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?

The InChIKey is TUKLIBRBPHTXJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42O6.2CH4/c1-4-30(2,3)29(33)36-23-12-16-11-21(23)25-19-9-15(24(16)25)10-20(19)28(32)35-13-34-27-18-6-14-5-17(8-18)26(31)22(27)7-14;;/h14-25,27H,4-13H2,1-3H3;2*1H4.

What are the key properties of methane;(4-oxo-2-adamantyl)oxymethyl 10-(2,2-dimethylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?

methane;(4-oxo-2-adamantyl)oxymethyl 10-(2,2-dimethylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate has a molecular weight of 530.75 g/mol, XLogP of 6.06, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methane;(4-oxo-2-adamantyl)oxymethyl 10-(2,2-dimethylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate is sourced from PubChem (CID 160989366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).