tert-butyl 6-[4-[3'-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]spiro[1,4,7-trioxecane-9,5'-bicyclo[2.2.1]heptane]-2'-yl]-2,5-dioxooxolan-3-yl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate

C39H60O10 — CID 20818193

About tert-butyl 6-[4-[3'-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]spiro[1,4,7-trioxecane-9,5'-bicyclo[2.2.1]heptane]-2'-yl]-2,5-dioxooxolan-3-yl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate

tert-butyl 6-[4-[3'-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]spiro[1,4,7-trioxecane-9,5'-bicyclo[2.2.1]heptane]-2'-yl]-2,5-dioxooxolan-3-yl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 20818193) has the molecular formula C39H60O10 and a molecular weight of 688.90 g/mol. Its IUPAC name is tert-butyl 6-[4-[3'-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]spiro[1,4,7-trioxecane-9,5'-bicyclo[2.2.1]heptane]-2'-yl]-2,5-dioxooxolan-3-yl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 6-[4-[3'-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]spiro[1,4,7-trioxecane-9,5'-bicyclo[2.2.1]heptane]-2'-yl]-2,5-dioxooxolan-3-yl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 20818193
• Molecular Formula: C39H60O10
• Molecular Weight: 688.90 g/mol
• Exact Mass: 688.42
• IUPAC Name: tert-butyl 6-[4-[3'-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]spiro[1,4,7-trioxecane-9,5'-bicyclo[2.2.1]heptane]-2'-yl]-2,5-dioxooxolan-3-yl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate
• SMILES: CC1C2CC(C(=O)OC(C)(C)C)C(C2)C1C1C(=O)OC(=O)C1C1C2CC(C1CC(C)(C)C(=O)OC(C)(C)C)C1(COCCOCCOC1)C2
• InChI: InChI=1S/C39H60O10/c1-21-22-14-24(25(15-22)32(40)48-36(2,3)4)28(21)30-31(34(42)47-33(30)41)29-23-16-27(26(29)18-38(8,9)35(43)49-37(5,6)7)39(17-23)19-45-12-10-44-11-13-46-20-39/h21-31H,10-20H2,1-9H3
• InChIKey: TUWLSFMJVMMTBF-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 123.66 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.90
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[4-[3'-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]spiro[1,4,7-trioxecane-9,5'-bicyclo[2.2.1]heptane]-2'-yl]-2,5-dioxooxolan-3-yl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate?

The IUPAC name of tert-butyl 6-[4-[3'-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]spiro[1,4,7-trioxecane-9,5'-bicyclo[2.2.1]heptane]-2'-yl]-2,5-dioxooxolan-3-yl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate (CID 20818193) is tert-butyl 6-[4-[3'-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]spiro[1,4,7-trioxecane-9,5'-bicyclo[2.2.1]heptane]-2'-yl]-2,5-dioxooxolan-3-yl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate.

What is the SMILES notation for tert-butyl 6-[4-[3'-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]spiro[1,4,7-trioxecane-9,5'-bicyclo[2.2.1]heptane]-2'-yl]-2,5-dioxooxolan-3-yl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate?

The canonical SMILES for tert-butyl 6-[4-[3'-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]spiro[1,4,7-trioxecane-9,5'-bicyclo[2.2.1]heptane]-2'-yl]-2,5-dioxooxolan-3-yl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate is CC1C2CC(C(=O)OC(C)(C)C)C(C2)C1C1C(=O)OC(=O)C1C1C2CC(C1CC(C)(C)C(=O)OC(C)(C)C)C1(COCCOCCOC1)C2.

What is the InChIKey of tert-butyl 6-[4-[3'-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]spiro[1,4,7-trioxecane-9,5'-bicyclo[2.2.1]heptane]-2'-yl]-2,5-dioxooxolan-3-yl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is TUWLSFMJVMMTBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H60O10/c1-21-22-14-24(25(15-22)32(40)48-36(2,3)4)28(21)30-31(34(42)47-33(30)41)29-23-16-27(26(29)18-38(8,9)35(43)49-37(5,6)7)39(17-23)19-45-12-10-44-11-13-46-20-39/h21-31H,10-20H2,1-9H3.

What are the key properties of tert-butyl 6-[4-[3'-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]spiro[1,4,7-trioxecane-9,5'-bicyclo[2.2.1]heptane]-2'-yl]-2,5-dioxooxolan-3-yl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate?

tert-butyl 6-[4-[3'-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]spiro[1,4,7-trioxecane-9,5'-bicyclo[2.2.1]heptane]-2'-yl]-2,5-dioxooxolan-3-yl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 688.90 g/mol, XLogP of 5.63, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-[4-[3'-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]spiro[1,4,7-trioxecane-9,5'-bicyclo[2.2.1]heptane]-2'-yl]-2,5-dioxooxolan-3-yl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 20818193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).