1-O-(2,2-dimethyl-5-oxooxolan-3-yl) 5-O-[3-hydroxy-5-(oxan-2-yloxycarbonyl)-1-adamantyl] 4-ethyl-2,2,4-trimethylpentanedioate;methane

C36H64O10 — CID 160911980

About 1-O-(2,2-dimethyl-5-oxooxolan-3-yl) 5-O-[3-hydroxy-5-(oxan-2-yloxycarbonyl)-1-adamantyl] 4-ethyl-2,2,4-trimethylpentanedioate;methane

1-O-(2,2-dimethyl-5-oxooxolan-3-yl) 5-O-[3-hydroxy-5-(oxan-2-yloxycarbonyl)-1-adamantyl] 4-ethyl-2,2,4-trimethylpentanedioate;methane (PubChem CID 160911980) has the molecular formula C36H64O10 and a molecular weight of 656.90 g/mol. Its IUPAC name is 1-O-(2,2-dimethyl-5-oxooxolan-3-yl) 5-O-[3-hydroxy-5-(oxan-2-yloxycarbonyl)-1-adamantyl] 4-ethyl-2,2,4-trimethylpentanedioate;methane.

Molecular Properties

• Compound Name: 1-O-(2,2-dimethyl-5-oxooxolan-3-yl) 5-O-[3-hydroxy-5-(oxan-2-yloxycarbonyl)-1-adamantyl] 4-ethyl-2,2,4-trimethylpentanedioate;methane
• PubChem CID: 160911980
• Molecular Formula: C36H64O10
• Molecular Weight: 656.90 g/mol
• Exact Mass: 656.45
• IUPAC Name: 1-O-(2,2-dimethyl-5-oxooxolan-3-yl) 5-O-[3-hydroxy-5-(oxan-2-yloxycarbonyl)-1-adamantyl] 4-ethyl-2,2,4-trimethylpentanedioate;methane
• SMILES: C.C.C.C.CCC(C)(CC(C)(C)C(=O)OC1CC(=O)OC1(C)C)C(=O)OC12CC3CC(O)(C1)CC(C(=O)OC1CCCCO1)(C3)C2
• InChI: InChI=1S/C32H48O10.4CH4/c1-7-29(6,16-27(2,3)24(34)39-21-12-22(33)41-28(21,4)5)25(35)42-32-15-20-13-30(18-32,17-31(37,14-20)19-32)26(36)40-23-10-8-9-11-38-23;;;;/h20-21,23,37H,7-19H2,1-6H3;4*1H4
• InChIKey: SQXGXKXWARTZQP-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 134.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.90
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-O-(2,2-dimethyl-5-oxooxolan-3-yl) 5-O-[3-hydroxy-5-(oxan-2-yloxycarbonyl)-1-adamantyl] 4-ethyl-2,2,4-trimethylpentanedioate;methane?

The IUPAC name of 1-O-(2,2-dimethyl-5-oxooxolan-3-yl) 5-O-[3-hydroxy-5-(oxan-2-yloxycarbonyl)-1-adamantyl] 4-ethyl-2,2,4-trimethylpentanedioate;methane (CID 160911980) is 1-O-(2,2-dimethyl-5-oxooxolan-3-yl) 5-O-[3-hydroxy-5-(oxan-2-yloxycarbonyl)-1-adamantyl] 4-ethyl-2,2,4-trimethylpentanedioate;methane.

What is the SMILES notation for 1-O-(2,2-dimethyl-5-oxooxolan-3-yl) 5-O-[3-hydroxy-5-(oxan-2-yloxycarbonyl)-1-adamantyl] 4-ethyl-2,2,4-trimethylpentanedioate;methane?

The canonical SMILES for 1-O-(2,2-dimethyl-5-oxooxolan-3-yl) 5-O-[3-hydroxy-5-(oxan-2-yloxycarbonyl)-1-adamantyl] 4-ethyl-2,2,4-trimethylpentanedioate;methane is C.C.C.C.CCC(C)(CC(C)(C)C(=O)OC1CC(=O)OC1(C)C)C(=O)OC12CC3CC(O)(C1)CC(C(=O)OC1CCCCO1)(C3)C2.

What is the InChIKey of 1-O-(2,2-dimethyl-5-oxooxolan-3-yl) 5-O-[3-hydroxy-5-(oxan-2-yloxycarbonyl)-1-adamantyl] 4-ethyl-2,2,4-trimethylpentanedioate;methane?

The InChIKey is SQXGXKXWARTZQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48O10.4CH4/c1-7-29(6,16-27(2,3)24(34)39-21-12-22(33)41-28(21,4)5)25(35)42-32-15-20-13-30(18-32,17-31(37,14-20)19-32)26(36)40-23-10-8-9-11-38-23;;;;/h20-21,23,37H,7-19H2,1-6H3;4*1H4.

What are the key properties of 1-O-(2,2-dimethyl-5-oxooxolan-3-yl) 5-O-[3-hydroxy-5-(oxan-2-yloxycarbonyl)-1-adamantyl] 4-ethyl-2,2,4-trimethylpentanedioate;methane?

1-O-(2,2-dimethyl-5-oxooxolan-3-yl) 5-O-[3-hydroxy-5-(oxan-2-yloxycarbonyl)-1-adamantyl] 4-ethyl-2,2,4-trimethylpentanedioate;methane has a molecular weight of 656.90 g/mol, XLogP of 7.07, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-(2,2-dimethyl-5-oxooxolan-3-yl) 5-O-[3-hydroxy-5-(oxan-2-yloxycarbonyl)-1-adamantyl] 4-ethyl-2,2,4-trimethylpentanedioate;methane is sourced from PubChem (CID 160911980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).