(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(10-methylspiro[4.5]decan-10-yl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate

C56H90O14 — CID 159005239

About (3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(10-methylspiro[4.5]decan-10-yl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate

(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(10-methylspiro[4.5]decan-10-yl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate (PubChem CID 159005239) has the molecular formula C56H90O14 and a molecular weight of 987.32 g/mol. Its IUPAC name is (3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(10-methylspiro[4.5]decan-10-yl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: (3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(10-methylspiro[4.5]decan-10-yl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate
• PubChem CID: 159005239
• Molecular Formula: C56H90O14
• Molecular Weight: 987.32 g/mol
• Exact Mass: 986.63
• IUPAC Name: (3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(10-methylspiro[4.5]decan-10-yl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate
• SMILES: CCC(C)(C)C(=O)OC1(C)CCCCC12CCCC2.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3O2.CCC(C)(C)C(=O)OC1COC(=O)C1
• InChI: InChI=1S/C17H30O2.C16H26O3.C13H18O5.C10H16O4/c1-5-15(2,3)14(18)19-16(4)10-6-7-11-17(16)12-8-9-13-17;1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;1-4-13(2,3)12(15)18-9-7-5-6-8(16-7)10(9)17-11(6)14;1-4-10(2,3)9(12)14-7-5-8(11)13-6-7/h5-13H2,1-4H3;11-12,18H,4-10H2,1-3H3;6-10H,4-5H2,1-3H3;7H,4-6H2,1-3H3
• InChIKey: JRVKNYUFPJRPDM-UHFFFAOYSA-N
• XLogP: 10.24
• TPSA: 187.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	987.32
LogP ≤ 5	10.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(10-methylspiro[4.5]decan-10-yl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate?

The IUPAC name of (3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(10-methylspiro[4.5]decan-10-yl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate (CID 159005239) is (3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(10-methylspiro[4.5]decan-10-yl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate.

What is the SMILES notation for (3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(10-methylspiro[4.5]decan-10-yl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate?

The canonical SMILES for (3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(10-methylspiro[4.5]decan-10-yl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1(C)CCCCC12CCCC2.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3O2.CCC(C)(C)C(=O)OC1COC(=O)C1.

What is the InChIKey of (3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(10-methylspiro[4.5]decan-10-yl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate?

The InChIKey is JRVKNYUFPJRPDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O2.C16H26O3.C13H18O5.C10H16O4/c1-5-15(2,3)14(18)19-16(4)10-6-7-11-17(16)12-8-9-13-17;1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;1-4-13(2,3)12(15)18-9-7-5-6-8(16-7)10(9)17-11(6)14;1-4-10(2,3)9(12)14-7-5-8(11)13-6-7/h5-13H2,1-4H3;11-12,18H,4-10H2,1-3H3;6-10H,4-5H2,1-3H3;7H,4-6H2,1-3H3.

What are the key properties of (3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(10-methylspiro[4.5]decan-10-yl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate?

(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(10-methylspiro[4.5]decan-10-yl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate has a molecular weight of 987.32 g/mol, XLogP of 10.24, 12 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(10-methylspiro[4.5]decan-10-yl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate is sourced from PubChem (CID 159005239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).