[1a-butyl-2-[2-(1-ethoxy-2-hydroxy-2-methylpropyl)-7-hydroxy-4,6-dimethyl-3,4,4a,5,7,7a-hexahydro-2H-cyclopenta[b]pyran-6-yl]-1,5,5-trimethyl-1,2,3,4,4a,6,7,8-octahydrocyclopropa[j]naphthalen-6-yl] morpholine-4-carboxylate

C39H67NO7 — CID 123407796

About [1a-butyl-2-[2-(1-ethoxy-2-hydroxy-2-methylpropyl)-7-hydroxy-4,6-dimethyl-3,4,4a,5,7,7a-hexahydro-2H-cyclopenta[b]pyran-6-yl]-1,5,5-trimethyl-1,2,3,4,4a,6,7,8-octahydrocyclopropa[j]naphthalen-6-yl] morpholine-4-carboxylate

[1a-butyl-2-[2-(1-ethoxy-2-hydroxy-2-methylpropyl)-7-hydroxy-4,6-dimethyl-3,4,4a,5,7,7a-hexahydro-2H-cyclopenta[b]pyran-6-yl]-1,5,5-trimethyl-1,2,3,4,4a,6,7,8-octahydrocyclopropa[j]naphthalen-6-yl] morpholine-4-carboxylate (PubChem CID 123407796) has the molecular formula C39H67NO7 and a molecular weight of 661.96 g/mol. Its IUPAC name is [1a-butyl-2-[2-(1-ethoxy-2-hydroxy-2-methylpropyl)-7-hydroxy-4,6-dimethyl-3,4,4a,5,7,7a-hexahydro-2H-cyclopenta[b]pyran-6-yl]-1,5,5-trimethyl-1,2,3,4,4a,6,7,8-octahydrocyclopropa[j]naphthalen-6-yl] morpholine-4-carboxylate.

Molecular Properties

• Compound Name: [1a-butyl-2-[2-(1-ethoxy-2-hydroxy-2-methylpropyl)-7-hydroxy-4,6-dimethyl-3,4,4a,5,7,7a-hexahydro-2H-cyclopenta[b]pyran-6-yl]-1,5,5-trimethyl-1,2,3,4,4a,6,7,8-octahydrocyclopropa[j]naphthalen-6-yl] morpholine-4-carboxylate
• PubChem CID: 123407796
• Molecular Formula: C39H67NO7
• Molecular Weight: 661.96 g/mol
• Exact Mass: 661.49
• IUPAC Name: [1a-butyl-2-[2-(1-ethoxy-2-hydroxy-2-methylpropyl)-7-hydroxy-4,6-dimethyl-3,4,4a,5,7,7a-hexahydro-2H-cyclopenta[b]pyran-6-yl]-1,5,5-trimethyl-1,2,3,4,4a,6,7,8-octahydrocyclopropa[j]naphthalen-6-yl] morpholine-4-carboxylate
• SMILES: CCCCC12C(C3(C)CC4C(C)CC(C(OCC)C(C)(C)O)OC4C3O)CCC3C(C)(C)C(OC(=O)N4CCOCC4)CCC31C2C
• InChI: InChI=1S/C39H67NO7/c1-10-12-16-38-25(4)39(38)17-15-30(47-34(42)40-18-20-44-21-19-40)35(5,6)28(39)13-14-29(38)37(9)23-26-24(3)22-27(46-31(26)32(37)41)33(45-11-2)36(7,8)43/h24-33,41,43H,10-23H2,1-9H3
• InChIKey: CEBHIWSTTOAXMO-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 97.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.96
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [1a-butyl-2-[2-(1-ethoxy-2-hydroxy-2-methylpropyl)-7-hydroxy-4,6-dimethyl-3,4,4a,5,7,7a-hexahydro-2H-cyclopenta[b]pyran-6-yl]-1,5,5-trimethyl-1,2,3,4,4a,6,7,8-octahydrocyclopropa[j]naphthalen-6-yl] morpholine-4-carboxylate?

The IUPAC name of [1a-butyl-2-[2-(1-ethoxy-2-hydroxy-2-methylpropyl)-7-hydroxy-4,6-dimethyl-3,4,4a,5,7,7a-hexahydro-2H-cyclopenta[b]pyran-6-yl]-1,5,5-trimethyl-1,2,3,4,4a,6,7,8-octahydrocyclopropa[j]naphthalen-6-yl] morpholine-4-carboxylate (CID 123407796) is [1a-butyl-2-[2-(1-ethoxy-2-hydroxy-2-methylpropyl)-7-hydroxy-4,6-dimethyl-3,4,4a,5,7,7a-hexahydro-2H-cyclopenta[b]pyran-6-yl]-1,5,5-trimethyl-1,2,3,4,4a,6,7,8-octahydrocyclopropa[j]naphthalen-6-yl] morpholine-4-carboxylate.

What is the SMILES notation for [1a-butyl-2-[2-(1-ethoxy-2-hydroxy-2-methylpropyl)-7-hydroxy-4,6-dimethyl-3,4,4a,5,7,7a-hexahydro-2H-cyclopenta[b]pyran-6-yl]-1,5,5-trimethyl-1,2,3,4,4a,6,7,8-octahydrocyclopropa[j]naphthalen-6-yl] morpholine-4-carboxylate?

The canonical SMILES for [1a-butyl-2-[2-(1-ethoxy-2-hydroxy-2-methylpropyl)-7-hydroxy-4,6-dimethyl-3,4,4a,5,7,7a-hexahydro-2H-cyclopenta[b]pyran-6-yl]-1,5,5-trimethyl-1,2,3,4,4a,6,7,8-octahydrocyclopropa[j]naphthalen-6-yl] morpholine-4-carboxylate is CCCCC12C(C3(C)CC4C(C)CC(C(OCC)C(C)(C)O)OC4C3O)CCC3C(C)(C)C(OC(=O)N4CCOCC4)CCC31C2C.

What is the InChIKey of [1a-butyl-2-[2-(1-ethoxy-2-hydroxy-2-methylpropyl)-7-hydroxy-4,6-dimethyl-3,4,4a,5,7,7a-hexahydro-2H-cyclopenta[b]pyran-6-yl]-1,5,5-trimethyl-1,2,3,4,4a,6,7,8-octahydrocyclopropa[j]naphthalen-6-yl] morpholine-4-carboxylate?

The InChIKey is CEBHIWSTTOAXMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H67NO7/c1-10-12-16-38-25(4)39(38)17-15-30(47-34(42)40-18-20-44-21-19-40)35(5,6)28(39)13-14-29(38)37(9)23-26-24(3)22-27(46-31(26)32(37)41)33(45-11-2)36(7,8)43/h24-33,41,43H,10-23H2,1-9H3.

What are the key properties of [1a-butyl-2-[2-(1-ethoxy-2-hydroxy-2-methylpropyl)-7-hydroxy-4,6-dimethyl-3,4,4a,5,7,7a-hexahydro-2H-cyclopenta[b]pyran-6-yl]-1,5,5-trimethyl-1,2,3,4,4a,6,7,8-octahydrocyclopropa[j]naphthalen-6-yl] morpholine-4-carboxylate?

[1a-butyl-2-[2-(1-ethoxy-2-hydroxy-2-methylpropyl)-7-hydroxy-4,6-dimethyl-3,4,4a,5,7,7a-hexahydro-2H-cyclopenta[b]pyran-6-yl]-1,5,5-trimethyl-1,2,3,4,4a,6,7,8-octahydrocyclopropa[j]naphthalen-6-yl] morpholine-4-carboxylate has a molecular weight of 661.96 g/mol, XLogP of 6.84, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1a-butyl-2-[2-(1-ethoxy-2-hydroxy-2-methylpropyl)-7-hydroxy-4,6-dimethyl-3,4,4a,5,7,7a-hexahydro-2H-cyclopenta[b]pyran-6-yl]-1,5,5-trimethyl-1,2,3,4,4a,6,7,8-octahydrocyclopropa[j]naphthalen-6-yl] morpholine-4-carboxylate is sourced from PubChem (CID 123407796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).