tert-butyl 5-methyl-6-[3-methyl-5-(2-oxooxolan-3-yl)oxycarbonyl-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate;methane

C30H54O6 — CID 159795466

About tert-butyl 5-methyl-6-[3-methyl-5-(2-oxooxolan-3-yl)oxycarbonyl-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate;methane

tert-butyl 5-methyl-6-[3-methyl-5-(2-oxooxolan-3-yl)oxycarbonyl-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate;methane (PubChem CID 159795466) has the molecular formula C30H54O6 and a molecular weight of 510.76 g/mol. Its IUPAC name is tert-butyl 5-methyl-6-[3-methyl-5-(2-oxooxolan-3-yl)oxycarbonyl-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate;methane.

Molecular Properties

• Compound Name: tert-butyl 5-methyl-6-[3-methyl-5-(2-oxooxolan-3-yl)oxycarbonyl-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate;methane
• PubChem CID: 159795466
• Molecular Formula: C30H54O6
• Molecular Weight: 510.76 g/mol
• Exact Mass: 510.39
• IUPAC Name: tert-butyl 5-methyl-6-[3-methyl-5-(2-oxooxolan-3-yl)oxycarbonyl-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate;methane
• SMILES: C.C.C.C.CC1C2CC(CC2C(=O)OC2CCOC2=O)C1C1C(C)C2CC(C(=O)OC(C)(C)C)C1C2
• InChI: InChI=1S/C26H38O6.4CH4/c1-12-14-8-17(19(9-14)24(28)32-26(3,4)5)22(12)21-13(2)16-10-15(21)11-18(16)23(27)31-20-6-7-30-25(20)29;;;;/h12-22H,6-11H2,1-5H3;4*1H4
• InChIKey: NJCNKGMWMKKCJS-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.76
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-methyl-6-[3-methyl-5-(2-oxooxolan-3-yl)oxycarbonyl-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate;methane?

The IUPAC name of tert-butyl 5-methyl-6-[3-methyl-5-(2-oxooxolan-3-yl)oxycarbonyl-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate;methane (CID 159795466) is tert-butyl 5-methyl-6-[3-methyl-5-(2-oxooxolan-3-yl)oxycarbonyl-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate;methane.

What is the SMILES notation for tert-butyl 5-methyl-6-[3-methyl-5-(2-oxooxolan-3-yl)oxycarbonyl-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate;methane?

The canonical SMILES for tert-butyl 5-methyl-6-[3-methyl-5-(2-oxooxolan-3-yl)oxycarbonyl-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate;methane is C.C.C.C.CC1C2CC(CC2C(=O)OC2CCOC2=O)C1C1C(C)C2CC(C(=O)OC(C)(C)C)C1C2.

What is the InChIKey of tert-butyl 5-methyl-6-[3-methyl-5-(2-oxooxolan-3-yl)oxycarbonyl-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate;methane?

The InChIKey is NJCNKGMWMKKCJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38O6.4CH4/c1-12-14-8-17(19(9-14)24(28)32-26(3,4)5)22(12)21-13(2)16-10-15(21)11-18(16)23(27)31-20-6-7-30-25(20)29;;;;/h12-22H,6-11H2,1-5H3;4*1H4.

What are the key properties of tert-butyl 5-methyl-6-[3-methyl-5-(2-oxooxolan-3-yl)oxycarbonyl-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate;methane?

tert-butyl 5-methyl-6-[3-methyl-5-(2-oxooxolan-3-yl)oxycarbonyl-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate;methane has a molecular weight of 510.76 g/mol, XLogP of 6.55, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-methyl-6-[3-methyl-5-(2-oxooxolan-3-yl)oxycarbonyl-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate;methane is sourced from PubChem (CID 159795466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).