(4-oxo-2-adamantyl)oxymethyl 10-(3-methyl-2-oxopentyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate

C30H42O5 — CID 59435140

About (4-oxo-2-adamantyl)oxymethyl 10-(3-methyl-2-oxopentyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate

(4-oxo-2-adamantyl)oxymethyl 10-(3-methyl-2-oxopentyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate (PubChem CID 59435140) has the molecular formula C30H42O5 and a molecular weight of 482.66 g/mol. Its IUPAC name is (4-oxo-2-adamantyl)oxymethyl 10-(3-methyl-2-oxopentyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate.

Molecular Properties

• Compound Name: (4-oxo-2-adamantyl)oxymethyl 10-(3-methyl-2-oxopentyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
• PubChem CID: 59435140
• Molecular Formula: C30H42O5
• Molecular Weight: 482.66 g/mol
• Exact Mass: 482.30
• IUPAC Name: (4-oxo-2-adamantyl)oxymethyl 10-(3-methyl-2-oxopentyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
• SMILES: CCC(C)C(=O)CC1CC2CC1C1C3CC(CC3C(=O)OCOC3C4CC5CC(C4)C(=O)C3C5)C21
• InChI: InChI=1S/C30H42O5/c1-3-14(2)25(31)12-16-7-17-9-21(16)27-22-10-18(26(17)27)11-23(22)30(33)35-13-34-29-20-5-15-4-19(8-20)28(32)24(29)6-15/h14-24,26-27,29H,3-13H2,1-2H3
• InChIKey: AEGPFSCEIBURBB-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 69.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.66
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 (4-oxo-2-adamantyl)oxymethyl 10-(3-methyl-2-oxopentyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?

The IUPAC name of (4-oxo-2-adamantyl)oxymethyl 10-(3-methyl-2-oxopentyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate (CID 59435140) is (4-oxo-2-adamantyl)oxymethyl 10-(3-methyl-2-oxopentyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate.

What is the SMILES notation for (4-oxo-2-adamantyl)oxymethyl 10-(3-methyl-2-oxopentyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?

The canonical SMILES for (4-oxo-2-adamantyl)oxymethyl 10-(3-methyl-2-oxopentyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate is CCC(C)C(=O)CC1CC2CC1C1C3CC(CC3C(=O)OCOC3C4CC5CC(C4)C(=O)C3C5)C21.

What is the InChIKey of (4-oxo-2-adamantyl)oxymethyl 10-(3-methyl-2-oxopentyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?

The InChIKey is AEGPFSCEIBURBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42O5/c1-3-14(2)25(31)12-16-7-17-9-21(16)27-22-10-18(26(17)27)11-23(22)30(33)35-13-34-29-20-5-15-4-19(8-20)28(32)24(29)6-15/h14-24,26-27,29H,3-13H2,1-2H3.

What are the key properties of (4-oxo-2-adamantyl)oxymethyl 10-(3-methyl-2-oxopentyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?

(4-oxo-2-adamantyl)oxymethyl 10-(3-methyl-2-oxopentyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate has a molecular weight of 482.66 g/mol, XLogP of 5.06, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4-oxo-2-adamantyl)oxymethyl 10-(3-methyl-2-oxopentyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate is sourced from PubChem (CID 59435140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).