(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate

C29H46O8 — CID 91027061

About (3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate

(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate (PubChem CID 91027061) has the molecular formula C29H46O8 and a molecular weight of 522.68 g/mol. Its IUPAC name is (3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: (3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate
• PubChem CID: 91027061
• Molecular Formula: C29H46O8
• Molecular Weight: 522.68 g/mol
• Exact Mass: 522.32
• IUPAC Name: (3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate
• SMILES: CCC(C)(C)C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC1C(=O)OC2CCCC21
• InChI: InChI=1S/C16H26O4.C13H20O4/c1-4-13(2,3)12(17)20-16-7-11-5-14(18,9-16)8-15(19,6-11)10-16;1-4-13(2,3)12(15)17-10-8-6-5-7-9(8)16-11(10)14/h11,18-19H,4-10H2,1-3H3;8-10H,4-7H2,1-3H3
• InChIKey: RLNKMPSUBQNCEO-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 119.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.68
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate?

The IUPAC name of (3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate (CID 91027061) is (3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate.

What is the SMILES notation for (3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate?

The canonical SMILES for (3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC1C(=O)OC2CCCC21.

What is the InChIKey of (3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate?

The InChIKey is RLNKMPSUBQNCEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O4.C13H20O4/c1-4-13(2,3)12(17)20-16-7-11-5-14(18,9-16)8-15(19,6-11)10-16;1-4-13(2,3)12(15)17-10-8-6-5-7-9(8)16-11(10)14/h11,18-19H,4-10H2,1-3H3;8-10H,4-7H2,1-3H3.

What are the key properties of (3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate?

(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate has a molecular weight of 522.68 g/mol, XLogP of 4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate is sourced from PubChem (CID 91027061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).