[2-[(3,5-dihydroxy-1-adamantyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;[2-[(3,5-dihydroxy-1-adamantyl)oxy]-2-oxoethyl] 2-methylbutanoate

C35H54O12 — CID 161255801

About [2-[(3,5-dihydroxy-1-adamantyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;[2-[(3,5-dihydroxy-1-adamantyl)oxy]-2-oxoethyl] 2-methylbutanoate

[2-[(3,5-dihydroxy-1-adamantyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;[2-[(3,5-dihydroxy-1-adamantyl)oxy]-2-oxoethyl] 2-methylbutanoate (PubChem CID 161255801) has the molecular formula C35H54O12 and a molecular weight of 666.81 g/mol. Its IUPAC name is [2-[(3,5-dihydroxy-1-adamantyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;[2-[(3,5-dihydroxy-1-adamantyl)oxy]-2-oxoethyl] 2-methylbutanoate.

Molecular Properties

• Compound Name: [2-[(3,5-dihydroxy-1-adamantyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;[2-[(3,5-dihydroxy-1-adamantyl)oxy]-2-oxoethyl] 2-methylbutanoate
• PubChem CID: 161255801
• Molecular Formula: C35H54O12
• Molecular Weight: 666.81 g/mol
• Exact Mass: 666.36
• IUPAC Name: [2-[(3,5-dihydroxy-1-adamantyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;[2-[(3,5-dihydroxy-1-adamantyl)oxy]-2-oxoethyl] 2-methylbutanoate
• SMILES: CCC(C)(C)C(=O)OCC(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2.CCC(C)C(=O)OCC(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2
• InChI: InChI=1S/C18H28O6.C17H26O6/c1-4-15(2,3)14(20)23-8-13(19)24-18-7-12-5-16(21,10-18)9-17(22,6-12)11-18;1-3-11(2)14(19)22-7-13(18)23-17-6-12-4-15(20,9-17)8-16(21,5-12)10-17/h12,21-22H,4-11H2,1-3H3;11-12,20-21H,3-10H2,1-2H3
• InChIKey: VBWYKUQEXDPWCG-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 186.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.81
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[(3,5-dihydroxy-1-adamantyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;[2-[(3,5-dihydroxy-1-adamantyl)oxy]-2-oxoethyl] 2-methylbutanoate?

The IUPAC name of [2-[(3,5-dihydroxy-1-adamantyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;[2-[(3,5-dihydroxy-1-adamantyl)oxy]-2-oxoethyl] 2-methylbutanoate (CID 161255801) is [2-[(3,5-dihydroxy-1-adamantyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;[2-[(3,5-dihydroxy-1-adamantyl)oxy]-2-oxoethyl] 2-methylbutanoate.

What is the SMILES notation for [2-[(3,5-dihydroxy-1-adamantyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;[2-[(3,5-dihydroxy-1-adamantyl)oxy]-2-oxoethyl] 2-methylbutanoate?

The canonical SMILES for [2-[(3,5-dihydroxy-1-adamantyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;[2-[(3,5-dihydroxy-1-adamantyl)oxy]-2-oxoethyl] 2-methylbutanoate is CCC(C)(C)C(=O)OCC(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2.CCC(C)C(=O)OCC(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2.

What is the InChIKey of [2-[(3,5-dihydroxy-1-adamantyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;[2-[(3,5-dihydroxy-1-adamantyl)oxy]-2-oxoethyl] 2-methylbutanoate?

The InChIKey is VBWYKUQEXDPWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O6.C17H26O6/c1-4-15(2,3)14(20)23-8-13(19)24-18-7-12-5-16(21,10-18)9-17(22,6-12)11-18;1-3-11(2)14(19)22-7-13(18)23-17-6-12-4-15(20,9-17)8-16(21,5-12)10-17/h12,21-22H,4-11H2,1-3H3;11-12,20-21H,3-10H2,1-2H3.

What are the key properties of [2-[(3,5-dihydroxy-1-adamantyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;[2-[(3,5-dihydroxy-1-adamantyl)oxy]-2-oxoethyl] 2-methylbutanoate?

[2-[(3,5-dihydroxy-1-adamantyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;[2-[(3,5-dihydroxy-1-adamantyl)oxy]-2-oxoethyl] 2-methylbutanoate has a molecular weight of 666.81 g/mol, XLogP of 3.03, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(3,5-dihydroxy-1-adamantyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;[2-[(3,5-dihydroxy-1-adamantyl)oxy]-2-oxoethyl] 2-methylbutanoate is sourced from PubChem (CID 161255801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).