tert-butyl 6-[4-[15-[2,2-dimethyl-3-[(2-methyl-2-adamantyl)oxy]-3-oxopropyl]-4,7,10-trioxatricyclo[11.2.1.02,12]hexadecan-14-yl]-2,5-dioxooxolan-3-yl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate

C46H68O10 — CID 20818184

About tert-butyl 6-[4-[15-[2,2-dimethyl-3-[(2-methyl-2-adamantyl)oxy]-3-oxopropyl]-4,7,10-trioxatricyclo[11.2.1.02,12]hexadecan-14-yl]-2,5-dioxooxolan-3-yl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate

tert-butyl 6-[4-[15-[2,2-dimethyl-3-[(2-methyl-2-adamantyl)oxy]-3-oxopropyl]-4,7,10-trioxatricyclo[11.2.1.02,12]hexadecan-14-yl]-2,5-dioxooxolan-3-yl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 20818184) has the molecular formula C46H68O10 and a molecular weight of 781.04 g/mol. Its IUPAC name is tert-butyl 6-[4-[15-[2,2-dimethyl-3-[(2-methyl-2-adamantyl)oxy]-3-oxopropyl]-4,7,10-trioxatricyclo[11.2.1.02,12]hexadecan-14-yl]-2,5-dioxooxolan-3-yl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 6-[4-[15-[2,2-dimethyl-3-[(2-methyl-2-adamantyl)oxy]-3-oxopropyl]-4,7,10-trioxatricyclo[11.2.1.02,12]hexadecan-14-yl]-2,5-dioxooxolan-3-yl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 20818184
• Molecular Formula: C46H68O10
• Molecular Weight: 781.04 g/mol
• Exact Mass: 780.48
• IUPAC Name: tert-butyl 6-[4-[15-[2,2-dimethyl-3-[(2-methyl-2-adamantyl)oxy]-3-oxopropyl]-4,7,10-trioxatricyclo[11.2.1.02,12]hexadecan-14-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(C3COCCOCCOCC32)C1CC(C)(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3
• InChI: InChI=1S/C46H68O10/c1-23-26-17-30(32(18-26)40(47)55-44(2,3)4)36(23)38-39(42(49)54-41(38)48)37-31-19-29(34-21-52-10-8-51-9-11-53-22-35(31)34)33(37)20-45(5,6)43(50)56-46(7)27-13-24-12-25(15-27)16-28(46)14-24/h23-39H,8-22H2,1-7H3
• InChIKey: AUZVNYGZDVAWJS-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 123.66 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.04
LogP ≤ 5	6.90
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-[15-[2,2-dimethyl-3-[(2-methyl-2-adamantyl)oxy]-3-oxopropyl]-4,7,10-trioxatricyclo[11.2.1.02,12]hexadecan-14-yl]-2,5-dioxooxolan-3-yl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate?

The IUPAC name of tert-butyl 6-[4-[15-[2,2-dimethyl-3-[(2-methyl-2-adamantyl)oxy]-3-oxopropyl]-4,7,10-trioxatricyclo[11.2.1.02,12]hexadecan-14-yl]-2,5-dioxooxolan-3-yl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate (CID 20818184) is tert-butyl 6-[4-[15-[2,2-dimethyl-3-[(2-methyl-2-adamantyl)oxy]-3-oxopropyl]-4,7,10-trioxatricyclo[11.2.1.02,12]hexadecan-14-yl]-2,5-dioxooxolan-3-yl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate.

What is the SMILES notation for tert-butyl 6-[4-[15-[2,2-dimethyl-3-[(2-methyl-2-adamantyl)oxy]-3-oxopropyl]-4,7,10-trioxatricyclo[11.2.1.02,12]hexadecan-14-yl]-2,5-dioxooxolan-3-yl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate?

The canonical SMILES for tert-butyl 6-[4-[15-[2,2-dimethyl-3-[(2-methyl-2-adamantyl)oxy]-3-oxopropyl]-4,7,10-trioxatricyclo[11.2.1.02,12]hexadecan-14-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(C3COCCOCCOCC32)C1CC(C)(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.

What is the InChIKey of tert-butyl 6-[4-[15-[2,2-dimethyl-3-[(2-methyl-2-adamantyl)oxy]-3-oxopropyl]-4,7,10-trioxatricyclo[11.2.1.02,12]hexadecan-14-yl]-2,5-dioxooxolan-3-yl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is AUZVNYGZDVAWJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H68O10/c1-23-26-17-30(32(18-26)40(47)55-44(2,3)4)36(23)38-39(42(49)54-41(38)48)37-31-19-29(34-21-52-10-8-51-9-11-53-22-35(31)34)33(37)20-45(5,6)43(50)56-46(7)27-13-24-12-25(15-27)16-28(46)14-24/h23-39H,8-22H2,1-7H3.

What are the key properties of tert-butyl 6-[4-[15-[2,2-dimethyl-3-[(2-methyl-2-adamantyl)oxy]-3-oxopropyl]-4,7,10-trioxatricyclo[11.2.1.02,12]hexadecan-14-yl]-2,5-dioxooxolan-3-yl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate?

tert-butyl 6-[4-[15-[2,2-dimethyl-3-[(2-methyl-2-adamantyl)oxy]-3-oxopropyl]-4,7,10-trioxatricyclo[11.2.1.02,12]hexadecan-14-yl]-2,5-dioxooxolan-3-yl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 781.04 g/mol, XLogP of 6.90, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-[4-[15-[2,2-dimethyl-3-[(2-methyl-2-adamantyl)oxy]-3-oxopropyl]-4,7,10-trioxatricyclo[11.2.1.02,12]hexadecan-14-yl]-2,5-dioxooxolan-3-yl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 20818184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).