[3-(hydroxymethyl)-1-adamantyl] 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;methyl 3,4-diethyloxolane-3-carboxylate;oxiran-2-ylmethyl 2,2-dimethylbutanoate

C48H78O12 — CID 167582293

IUPAC[3-(hydroxymethyl)-1-adamantyl] 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;methyl 3,4-diethyloxolane-3-carboxylate;oxiran-2-ylmethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC12CC3CC(CC(CO)(C3)C1)C2.CCC(C)(C)C(=O)OCC1CO1.CCC(C)(C)C(=O)Oc1ccc(O)cc1.CCC1COCC1(CC)C(=O)OC
InChIInChI=1S/C17H28O3.C12H16O3.C10H18O3.C9H16O3/c1-4-15(2,3)14(19)20-17-8-12-5-13(9-17)7-16(6-12,10-17)11-18;1-4-12(2,3)11(14)15-10-7-5-9(13)6-8-10;1-4-8-6-13-7-10(8,5-2)9(11)12-3;1-4-9(2,3)8(10)12-6-7-5-11-7/h12-13,18H,4-11H2,1-3H3;5-8,13H,4H2,1-3H3;8H,4-7H2,1-3H3;7H,4-6H2,1-3H3
InChIKeyHIJHADVYYJXYAJ-UHFFFAOYSA-N
MW847.14 g/mol
LogP9.01
Rot. Bonds14

About [3-(hydroxymethyl)-1-adamantyl] 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;methyl 3,4-diethyloxolane-3-carboxylate;oxiran-2-ylmethyl 2,2-dimethylbutanoate

[3-(hydroxymethyl)-1-adamantyl] 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;methyl 3,4-diethyloxolane-3-carboxylate;oxiran-2-ylmethyl 2,2-dimethylbutanoate (PubChem CID 167582293) has the molecular formula C48H78O12 and a molecular weight of 847.14 g/mol. Its IUPAC name is [3-(hydroxymethyl)-1-adamantyl] 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;methyl 3,4-diethyloxolane-3-carboxylate;oxiran-2-ylmethyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[3-(hydroxymethyl)-1-adamantyl] 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;methyl 3,4-diethyloxolane-3-carboxylate;oxiran-2-ylmethyl 2,2-dimethylbutanoate
PubChem CID167582293
Molecular FormulaC48H78O12
Molecular Weight847.14 g/mol
Exact Mass846.55
IUPAC Name[3-(hydroxymethyl)-1-adamantyl] 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;methyl 3,4-diethyloxolane-3-carboxylate;oxiran-2-ylmethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC12CC3CC(CC(CO)(C3)C1)C2.CCC(C)(C)C(=O)OCC1CO1.CCC(C)(C)C(=O)Oc1ccc(O)cc1.CCC1COCC1(CC)C(=O)OC
InChIInChI=1S/C17H28O3.C12H16O3.C10H18O3.C9H16O3/c1-4-15(2,3)14(19)20-17-8-12-5-13(9-17)7-16(6-12,10-17)11-18;1-4-12(2,3)11(14)15-10-7-5-9(13)6-8-10;1-4-8-6-13-7-10(8,5-2)9(11)12-3;1-4-9(2,3)8(10)12-6-7-5-11-7/h12-13,18H,4-11H2,1-3H3;5-8,13H,4H2,1-3H3;8H,4-7H2,1-3H3;7H,4-6H2,1-3H3
InChIKeyHIJHADVYYJXYAJ-UHFFFAOYSA-N
XLogP9.01
TPSA167.42 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500847.14
LogP ≤ 59.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(hydroxymethyl)-1-adamantyl] 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;methyl 3,4-diethyloxolane-3-carboxylate;oxiran-2-ylmethyl 2,2-dimethylbutanoate?
The IUPAC name of [3-(hydroxymethyl)-1-adamantyl] 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;methyl 3,4-diethyloxolane-3-carboxylate;oxiran-2-ylmethyl 2,2-dimethylbutanoate (CID 167582293) is [3-(hydroxymethyl)-1-adamantyl] 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;methyl 3,4-diethyloxolane-3-carboxylate;oxiran-2-ylmethyl 2,2-dimethylbutanoate.
What is the SMILES notation for [3-(hydroxymethyl)-1-adamantyl] 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;methyl 3,4-diethyloxolane-3-carboxylate;oxiran-2-ylmethyl 2,2-dimethylbutanoate?
The canonical SMILES for [3-(hydroxymethyl)-1-adamantyl] 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;methyl 3,4-diethyloxolane-3-carboxylate;oxiran-2-ylmethyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC12CC3CC(CC(CO)(C3)C1)C2.CCC(C)(C)C(=O)OCC1CO1.CCC(C)(C)C(=O)Oc1ccc(O)cc1.CCC1COCC1(CC)C(=O)OC.
What is the InChIKey of [3-(hydroxymethyl)-1-adamantyl] 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;methyl 3,4-diethyloxolane-3-carboxylate;oxiran-2-ylmethyl 2,2-dimethylbutanoate?
The InChIKey is HIJHADVYYJXYAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O3.C12H16O3.C10H18O3.C9H16O3/c1-4-15(2,3)14(19)20-17-8-12-5-13(9-17)7-16(6-12,10-17)11-18;1-4-12(2,3)11(14)15-10-7-5-9(13)6-8-10;1-4-8-6-13-7-10(8,5-2)9(11)12-3;1-4-9(2,3)8(10)12-6-7-5-11-7/h12-13,18H,4-11H2,1-3H3;5-8,13H,4H2,1-3H3;8H,4-7H2,1-3H3;7H,4-6H2,1-3H3.
What are the key properties of [3-(hydroxymethyl)-1-adamantyl] 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;methyl 3,4-diethyloxolane-3-carboxylate;oxiran-2-ylmethyl 2,2-dimethylbutanoate?
[3-(hydroxymethyl)-1-adamantyl] 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;methyl 3,4-diethyloxolane-3-carboxylate;oxiran-2-ylmethyl 2,2-dimethylbutanoate has a molecular weight of 847.14 g/mol, XLogP of 9.01, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(hydroxymethyl)-1-adamantyl] 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;methyl 3,4-diethyloxolane-3-carboxylate;oxiran-2-ylmethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 167582293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).