(2-ethyl-2-adamantyl) 5-methyl-6-(9-methyl-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)bicyclo[2.2.1]heptane-2-carboxylate;methane

C35H58O5 — CID 159874842

About (2-ethyl-2-adamantyl) 5-methyl-6-(9-methyl-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)bicyclo[2.2.1]heptane-2-carboxylate;methane

(2-ethyl-2-adamantyl) 5-methyl-6-(9-methyl-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)bicyclo[2.2.1]heptane-2-carboxylate;methane (PubChem CID 159874842) has the molecular formula C35H58O5 and a molecular weight of 558.84 g/mol. Its IUPAC name is (2-ethyl-2-adamantyl) 5-methyl-6-(9-methyl-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)bicyclo[2.2.1]heptane-2-carboxylate;methane.

Molecular Properties

• Compound Name: (2-ethyl-2-adamantyl) 5-methyl-6-(9-methyl-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)bicyclo[2.2.1]heptane-2-carboxylate;methane
• PubChem CID: 159874842
• Molecular Formula: C35H58O5
• Molecular Weight: 558.84 g/mol
• Exact Mass: 558.43
• IUPAC Name: (2-ethyl-2-adamantyl) 5-methyl-6-(9-methyl-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)bicyclo[2.2.1]heptane-2-carboxylate;methane
• SMILES: C.C.C.C.CCC1(OC(=O)C2CC3CC2C(C2C(C)C4CC2C2C(=O)OC(=O)C42)C3C)C2CC3CC(C2)CC1C3
• InChI: InChI=1S/C31H42O5.4CH4/c1-4-31(18-6-15-5-16(8-18)9-19(31)7-15)36-28(32)22-11-17-10-21(22)24(13(17)2)25-14(3)20-12-23(25)27-26(20)29(33)35-30(27)34;;;;/h13-27H,4-12H2,1-3H3;4*1H4
• InChIKey: NSTRCVYTOHIHEB-UHFFFAOYSA-N
• XLogP: 7.80
• TPSA: 69.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.84
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-2-adamantyl) 5-methyl-6-(9-methyl-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)bicyclo[2.2.1]heptane-2-carboxylate;methane?

The IUPAC name of (2-ethyl-2-adamantyl) 5-methyl-6-(9-methyl-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)bicyclo[2.2.1]heptane-2-carboxylate;methane (CID 159874842) is (2-ethyl-2-adamantyl) 5-methyl-6-(9-methyl-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)bicyclo[2.2.1]heptane-2-carboxylate;methane.

What is the SMILES notation for (2-ethyl-2-adamantyl) 5-methyl-6-(9-methyl-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)bicyclo[2.2.1]heptane-2-carboxylate;methane?

The canonical SMILES for (2-ethyl-2-adamantyl) 5-methyl-6-(9-methyl-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)bicyclo[2.2.1]heptane-2-carboxylate;methane is C.C.C.C.CCC1(OC(=O)C2CC3CC2C(C2C(C)C4CC2C2C(=O)OC(=O)C42)C3C)C2CC3CC(C2)CC1C3.

What is the InChIKey of (2-ethyl-2-adamantyl) 5-methyl-6-(9-methyl-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)bicyclo[2.2.1]heptane-2-carboxylate;methane?

The InChIKey is NSTRCVYTOHIHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42O5.4CH4/c1-4-31(18-6-15-5-16(8-18)9-19(31)7-15)36-28(32)22-11-17-10-21(22)24(13(17)2)25-14(3)20-12-23(25)27-26(20)29(33)35-30(27)34;;;;/h13-27H,4-12H2,1-3H3;4*1H4.

What are the key properties of (2-ethyl-2-adamantyl) 5-methyl-6-(9-methyl-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)bicyclo[2.2.1]heptane-2-carboxylate;methane?

(2-ethyl-2-adamantyl) 5-methyl-6-(9-methyl-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)bicyclo[2.2.1]heptane-2-carboxylate;methane has a molecular weight of 558.84 g/mol, XLogP of 7.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2-ethyl-2-adamantyl) 5-methyl-6-(9-methyl-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)bicyclo[2.2.1]heptane-2-carboxylate;methane is sourced from PubChem (CID 159874842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).