(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-ethyloxetan-3-yl)methyl 2-methylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate

C39H62O10 — CID 163419345

About (3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-ethyloxetan-3-yl)methyl 2-methylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate

(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-ethyloxetan-3-yl)methyl 2-methylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate (PubChem CID 163419345) has the molecular formula C39H62O10 and a molecular weight of 690.92 g/mol. Its IUPAC name is (3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-ethyloxetan-3-yl)methyl 2-methylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: (3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-ethyloxetan-3-yl)methyl 2-methylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate
• PubChem CID: 163419345
• Molecular Formula: C39H62O10
• Molecular Weight: 690.92 g/mol
• Exact Mass: 690.43
• IUPAC Name: (3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-ethyloxetan-3-yl)methyl 2-methylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate
• SMILES: CCC(C)(C)C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)Oc1ccc(O)cc1.CCC(C)C(=O)OCC1(CC)COC1
• InChI: InChI=1S/C16H26O4.C12H16O3.C11H20O3/c1-4-13(2,3)12(17)20-16-7-11-5-14(18,9-16)8-15(19,6-11)10-16;1-4-12(2,3)11(14)15-10-7-5-9(13)6-8-10;1-4-9(3)10(12)14-8-11(5-2)6-13-7-11/h11,18-19H,4-10H2,1-3H3;5-8,13H,4H2,1-3H3;9H,4-8H2,1-3H3
• InChIKey: AHBZJTIQQNUOHG-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 148.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.92
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-ethyloxetan-3-yl)methyl 2-methylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate?

The IUPAC name of (3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-ethyloxetan-3-yl)methyl 2-methylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate (CID 163419345) is (3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-ethyloxetan-3-yl)methyl 2-methylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate.

What is the SMILES notation for (3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-ethyloxetan-3-yl)methyl 2-methylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate?

The canonical SMILES for (3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-ethyloxetan-3-yl)methyl 2-methylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)Oc1ccc(O)cc1.CCC(C)C(=O)OCC1(CC)COC1.

What is the InChIKey of (3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-ethyloxetan-3-yl)methyl 2-methylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate?

The InChIKey is AHBZJTIQQNUOHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O4.C12H16O3.C11H20O3/c1-4-13(2,3)12(17)20-16-7-11-5-14(18,9-16)8-15(19,6-11)10-16;1-4-12(2,3)11(14)15-10-7-5-9(13)6-8-10;1-4-9(3)10(12)14-8-11(5-2)6-13-7-11/h11,18-19H,4-10H2,1-3H3;5-8,13H,4H2,1-3H3;9H,4-8H2,1-3H3.

What are the key properties of (3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-ethyloxetan-3-yl)methyl 2-methylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate?

(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-ethyloxetan-3-yl)methyl 2-methylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate has a molecular weight of 690.92 g/mol, XLogP of 6.90, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-ethyloxetan-3-yl)methyl 2-methylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate is sourced from PubChem (CID 163419345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).