2,3-dihydro-1H-inden-2-yloxymethyl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate

C45H66O11 — CID 90761725

About 2,3-dihydro-1H-inden-2-yloxymethyl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate

2,3-dihydro-1H-inden-2-yloxymethyl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate (PubChem CID 90761725) has the molecular formula C45H66O11 and a molecular weight of 783.01 g/mol. Its IUPAC name is 2,3-dihydro-1H-inden-2-yloxymethyl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: 2,3-dihydro-1H-inden-2-yloxymethyl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate
• PubChem CID: 90761725
• Molecular Formula: C45H66O11
• Molecular Weight: 783.01 g/mol
• Exact Mass: 782.46
• IUPAC Name: 2,3-dihydro-1H-inden-2-yloxymethyl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate
• SMILES: CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3O2.CCC(C)(C)C(=O)OCOC1Cc2ccccc2C1
• InChI: InChI=1S/C16H26O3.C16H22O3.C13H18O5/c1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;1-4-16(2,3)15(17)19-11-18-14-9-12-7-5-6-8-13(12)10-14;1-4-13(2,3)12(15)18-9-7-5-6-8(16-7)10(9)17-11(6)14/h11-12,18H,4-10H2,1-3H3;5-8,14H,4,9-11H2,1-3H3;6-10H,4-5H2,1-3H3
• InChIKey: OQVLKBMRZORWJM-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 143.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	783.01
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1H-inden-2-yloxymethyl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate?

The IUPAC name of 2,3-dihydro-1H-inden-2-yloxymethyl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate (CID 90761725) is 2,3-dihydro-1H-inden-2-yloxymethyl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate.

What is the SMILES notation for 2,3-dihydro-1H-inden-2-yloxymethyl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate?

The canonical SMILES for 2,3-dihydro-1H-inden-2-yloxymethyl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3O2.CCC(C)(C)C(=O)OCOC1Cc2ccccc2C1.

What is the InChIKey of 2,3-dihydro-1H-inden-2-yloxymethyl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate?

The InChIKey is OQVLKBMRZORWJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O3.C16H22O3.C13H18O5/c1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;1-4-16(2,3)15(17)19-11-18-14-9-12-7-5-6-8-13(12)10-14;1-4-13(2,3)12(15)18-9-7-5-6-8(16-7)10(9)17-11(6)14/h11-12,18H,4-10H2,1-3H3;5-8,14H,4,9-11H2,1-3H3;6-10H,4-5H2,1-3H3.

What are the key properties of 2,3-dihydro-1H-inden-2-yloxymethyl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate?

2,3-dihydro-1H-inden-2-yloxymethyl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate has a molecular weight of 783.01 g/mol, XLogP of 7.20, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dihydro-1H-inden-2-yloxymethyl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate is sourced from PubChem (CID 90761725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).