(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(4-methylthian-4-yl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate

C39H66O8S — CID 159347039

About (2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(4-methylthian-4-yl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate

(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(4-methylthian-4-yl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate (PubChem CID 159347039) has the molecular formula C39H66O8S and a molecular weight of 695.02 g/mol. Its IUPAC name is (2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(4-methylthian-4-yl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: (2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(4-methylthian-4-yl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate
• PubChem CID: 159347039
• Molecular Formula: C39H66O8S
• Molecular Weight: 695.02 g/mol
• Exact Mass: 694.45
• IUPAC Name: (2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(4-methylthian-4-yl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate
• SMILES: CCC(C)(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC1(C)CCSCC1.CCC(C)(C)C(=O)OC1COC(=O)C1
• InChI: InChI=1S/C17H28O2.C12H22O2S.C10H16O4/c1-5-16(2,3)15(18)19-17(4)13-7-11-6-12(9-13)10-14(17)8-11;1-5-11(2,3)10(13)14-12(4)6-8-15-9-7-12;1-4-10(2,3)9(12)14-7-5-8(11)13-6-7/h11-14H,5-10H2,1-4H3;5-9H2,1-4H3;7H,4-6H2,1-3H3
• InChIKey: LGVUQMYGTZJDMP-UHFFFAOYSA-N
• XLogP: 8.71
• TPSA: 105.20 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.02
LogP ≤ 5	8.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(4-methylthian-4-yl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate?

The IUPAC name of (2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(4-methylthian-4-yl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate (CID 159347039) is (2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(4-methylthian-4-yl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate.

What is the SMILES notation for (2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(4-methylthian-4-yl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate?

The canonical SMILES for (2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(4-methylthian-4-yl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC1(C)CCSCC1.CCC(C)(C)C(=O)OC1COC(=O)C1.

What is the InChIKey of (2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(4-methylthian-4-yl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate?

The InChIKey is LGVUQMYGTZJDMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O2.C12H22O2S.C10H16O4/c1-5-16(2,3)15(18)19-17(4)13-7-11-6-12(9-13)10-14(17)8-11;1-5-11(2,3)10(13)14-12(4)6-8-15-9-7-12;1-4-10(2,3)9(12)14-7-5-8(11)13-6-7/h11-14H,5-10H2,1-4H3;5-9H2,1-4H3;7H,4-6H2,1-3H3.

What are the key properties of (2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(4-methylthian-4-yl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate?

(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(4-methylthian-4-yl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate has a molecular weight of 695.02 g/mol, XLogP of 8.71, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(4-methylthian-4-yl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate is sourced from PubChem (CID 159347039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).