4-[2-(2,2-dimethylbutanoyloxy)-1-methoxy-1-oxopropan-2-yl]oxy-2,3,3-trimethylbutane-2-sulfonate;methane

C18H35O8S- — CID 157454900

About 4-[2-(2,2-dimethylbutanoyloxy)-1-methoxy-1-oxopropan-2-yl]oxy-2,3,3-trimethylbutane-2-sulfonate;methane

4-[2-(2,2-dimethylbutanoyloxy)-1-methoxy-1-oxopropan-2-yl]oxy-2,3,3-trimethylbutane-2-sulfonate;methane (PubChem CID 157454900) has the molecular formula C18H35O8S- and a molecular weight of 411.54 g/mol. Its IUPAC name is 4-[2-(2,2-dimethylbutanoyloxy)-1-methoxy-1-oxopropan-2-yl]oxy-2,3,3-trimethylbutane-2-sulfonate;methane.

Molecular Properties

• Compound Name: 4-[2-(2,2-dimethylbutanoyloxy)-1-methoxy-1-oxopropan-2-yl]oxy-2,3,3-trimethylbutane-2-sulfonate;methane
• PubChem CID: 157454900
• Molecular Formula: C18H35O8S-
• Molecular Weight: 411.54 g/mol
• Exact Mass: 411.21
• IUPAC Name: 4-[2-(2,2-dimethylbutanoyloxy)-1-methoxy-1-oxopropan-2-yl]oxy-2,3,3-trimethylbutane-2-sulfonate;methane
• SMILES: C.CCC(C)(C)C(=O)OC(C)(OCC(C)(C)C(C)(C)S(=O)(=O)[O-])C(=O)OC
• InChI: InChI=1S/C17H32O8S.CH4/c1-10-14(2,3)12(18)25-17(8,13(19)23-9)24-11-15(4,5)16(6,7)26(20,21)22;/h10-11H2,1-9H3,(H,20,21,22);1H4/p-1
• InChIKey: BTFXFDSOIXMWAV-UHFFFAOYSA-M
• XLogP: 2.86
• TPSA: 119.03 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.54
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,2-dimethylbutanoyloxy)-1-methoxy-1-oxopropan-2-yl]oxy-2,3,3-trimethylbutane-2-sulfonate;methane?

The IUPAC name of 4-[2-(2,2-dimethylbutanoyloxy)-1-methoxy-1-oxopropan-2-yl]oxy-2,3,3-trimethylbutane-2-sulfonate;methane (CID 157454900) is 4-[2-(2,2-dimethylbutanoyloxy)-1-methoxy-1-oxopropan-2-yl]oxy-2,3,3-trimethylbutane-2-sulfonate;methane.

What is the SMILES notation for 4-[2-(2,2-dimethylbutanoyloxy)-1-methoxy-1-oxopropan-2-yl]oxy-2,3,3-trimethylbutane-2-sulfonate;methane?

The canonical SMILES for 4-[2-(2,2-dimethylbutanoyloxy)-1-methoxy-1-oxopropan-2-yl]oxy-2,3,3-trimethylbutane-2-sulfonate;methane is C.CCC(C)(C)C(=O)OC(C)(OCC(C)(C)C(C)(C)S(=O)(=O)[O-])C(=O)OC.

What is the InChIKey of 4-[2-(2,2-dimethylbutanoyloxy)-1-methoxy-1-oxopropan-2-yl]oxy-2,3,3-trimethylbutane-2-sulfonate;methane?

The InChIKey is BTFXFDSOIXMWAV-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H32O8S.CH4/c1-10-14(2,3)12(18)25-17(8,13(19)23-9)24-11-15(4,5)16(6,7)26(20,21)22;/h10-11H2,1-9H3,(H,20,21,22);1H4/p-1.

What are the key properties of 4-[2-(2,2-dimethylbutanoyloxy)-1-methoxy-1-oxopropan-2-yl]oxy-2,3,3-trimethylbutane-2-sulfonate;methane?

4-[2-(2,2-dimethylbutanoyloxy)-1-methoxy-1-oxopropan-2-yl]oxy-2,3,3-trimethylbutane-2-sulfonate;methane has a molecular weight of 411.54 g/mol, XLogP of 2.86, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(2,2-dimethylbutanoyloxy)-1-methoxy-1-oxopropan-2-yl]oxy-2,3,3-trimethylbutane-2-sulfonate;methane is sourced from PubChem (CID 157454900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).