bis(oxan-2-yl) 5-[5-[(3,5-dihydroxy-1-adamantyl)oxy]-2-ethyl-2,4,4-trimethyl-5-oxopentanoyl]oxyadamantane-1,3-dicarboxylate;methane

C46H78O12 — CID 158863488

About bis(oxan-2-yl) 5-[5-[(3,5-dihydroxy-1-adamantyl)oxy]-2-ethyl-2,4,4-trimethyl-5-oxopentanoyl]oxyadamantane-1,3-dicarboxylate;methane

bis(oxan-2-yl) 5-[5-[(3,5-dihydroxy-1-adamantyl)oxy]-2-ethyl-2,4,4-trimethyl-5-oxopentanoyl]oxyadamantane-1,3-dicarboxylate;methane (PubChem CID 158863488) has the molecular formula C46H78O12 and a molecular weight of 823.12 g/mol. Its IUPAC name is bis(oxan-2-yl) 5-[5-[(3,5-dihydroxy-1-adamantyl)oxy]-2-ethyl-2,4,4-trimethyl-5-oxopentanoyl]oxyadamantane-1,3-dicarboxylate;methane.

Molecular Properties

• Compound Name: bis(oxan-2-yl) 5-[5-[(3,5-dihydroxy-1-adamantyl)oxy]-2-ethyl-2,4,4-trimethyl-5-oxopentanoyl]oxyadamantane-1,3-dicarboxylate;methane
• PubChem CID: 158863488
• Molecular Formula: C46H78O12
• Molecular Weight: 823.12 g/mol
• Exact Mass: 822.55
• IUPAC Name: bis(oxan-2-yl) 5-[5-[(3,5-dihydroxy-1-adamantyl)oxy]-2-ethyl-2,4,4-trimethyl-5-oxopentanoyl]oxyadamantane-1,3-dicarboxylate;methane
• SMILES: C.C.C.C.CCC(C)(CC(C)(C)C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2)C(=O)OC12CC3CC(C(=O)OC4CCCCO4)(C1)CC(C(=O)OC1CCCCO1)(C3)C2
• InChI: InChI=1S/C42H62O12.4CH4/c1-5-36(4,20-35(2,3)31(43)53-42-19-28-16-39(47,25-42)24-40(48,17-28)26-42)32(44)54-41-18-27-14-37(22-41,33(45)51-29-10-6-8-12-49-29)21-38(15-27,23-41)34(46)52-30-11-7-9-13-50-30;;;;/h27-30,47-48H,5-26H2,1-4H3;4*1H4
• InChIKey: JAXZAYQTJIMWJW-UHFFFAOYSA-N
• XLogP: 8.50
• TPSA: 164.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	823.12
LogP ≤ 5	8.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(oxan-2-yl) 5-[5-[(3,5-dihydroxy-1-adamantyl)oxy]-2-ethyl-2,4,4-trimethyl-5-oxopentanoyl]oxyadamantane-1,3-dicarboxylate;methane?

The IUPAC name of bis(oxan-2-yl) 5-[5-[(3,5-dihydroxy-1-adamantyl)oxy]-2-ethyl-2,4,4-trimethyl-5-oxopentanoyl]oxyadamantane-1,3-dicarboxylate;methane (CID 158863488) is bis(oxan-2-yl) 5-[5-[(3,5-dihydroxy-1-adamantyl)oxy]-2-ethyl-2,4,4-trimethyl-5-oxopentanoyl]oxyadamantane-1,3-dicarboxylate;methane.

What is the SMILES notation for bis(oxan-2-yl) 5-[5-[(3,5-dihydroxy-1-adamantyl)oxy]-2-ethyl-2,4,4-trimethyl-5-oxopentanoyl]oxyadamantane-1,3-dicarboxylate;methane?

The canonical SMILES for bis(oxan-2-yl) 5-[5-[(3,5-dihydroxy-1-adamantyl)oxy]-2-ethyl-2,4,4-trimethyl-5-oxopentanoyl]oxyadamantane-1,3-dicarboxylate;methane is C.C.C.C.CCC(C)(CC(C)(C)C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2)C(=O)OC12CC3CC(C(=O)OC4CCCCO4)(C1)CC(C(=O)OC1CCCCO1)(C3)C2.

What is the InChIKey of bis(oxan-2-yl) 5-[5-[(3,5-dihydroxy-1-adamantyl)oxy]-2-ethyl-2,4,4-trimethyl-5-oxopentanoyl]oxyadamantane-1,3-dicarboxylate;methane?

The InChIKey is JAXZAYQTJIMWJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H62O12.4CH4/c1-5-36(4,20-35(2,3)31(43)53-42-19-28-16-39(47,25-42)24-40(48,17-28)26-42)32(44)54-41-18-27-14-37(22-41,33(45)51-29-10-6-8-12-49-29)21-38(15-27,23-41)34(46)52-30-11-7-9-13-50-30;;;;/h27-30,47-48H,5-26H2,1-4H3;4*1H4.

What are the key properties of bis(oxan-2-yl) 5-[5-[(3,5-dihydroxy-1-adamantyl)oxy]-2-ethyl-2,4,4-trimethyl-5-oxopentanoyl]oxyadamantane-1,3-dicarboxylate;methane?

bis(oxan-2-yl) 5-[5-[(3,5-dihydroxy-1-adamantyl)oxy]-2-ethyl-2,4,4-trimethyl-5-oxopentanoyl]oxyadamantane-1,3-dicarboxylate;methane has a molecular weight of 823.12 g/mol, XLogP of 8.50, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for bis(oxan-2-yl) 5-[5-[(3,5-dihydroxy-1-adamantyl)oxy]-2-ethyl-2,4,4-trimethyl-5-oxopentanoyl]oxyadamantane-1,3-dicarboxylate;methane is sourced from PubChem (CID 158863488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).