[4,4-dimethyl-2-[(2-methylpropan-2-yl)oxy]-6-oxooxan-3-yl] methanesulfonate

C12H22O6S — CID 14326048

IUPAC[4,4-dimethyl-2-[(2-methylpropan-2-yl)oxy]-6-oxooxan-3-yl] methanesulfonate
SMILESCC(C)(C)OC1OC(=O)CC(C)(C)C1OS(C)(=O)=O
InChIInChI=1S/C12H22O6S/c1-11(2,3)17-10-9(18-19(6,14)15)12(4,5)7-8(13)16-10/h9-10H,7H2,1-6H3
InChIKeyQISZRSCPEKGBLS-UHFFFAOYSA-N
MW294.37 g/mol
LogP1.45
Rot. Bonds3

About [4,4-dimethyl-2-[(2-methylpropan-2-yl)oxy]-6-oxooxan-3-yl] methanesulfonate

[4,4-dimethyl-2-[(2-methylpropan-2-yl)oxy]-6-oxooxan-3-yl] methanesulfonate (PubChem CID 14326048) has the molecular formula C12H22O6S and a molecular weight of 294.37 g/mol. Its IUPAC name is [4,4-dimethyl-2-[(2-methylpropan-2-yl)oxy]-6-oxooxan-3-yl] methanesulfonate.

Molecular Properties

Compound Name[4,4-dimethyl-2-[(2-methylpropan-2-yl)oxy]-6-oxooxan-3-yl] methanesulfonate
PubChem CID14326048
Molecular FormulaC12H22O6S
Molecular Weight294.37 g/mol
Exact Mass294.11
IUPAC Name[4,4-dimethyl-2-[(2-methylpropan-2-yl)oxy]-6-oxooxan-3-yl] methanesulfonate
SMILESCC(C)(C)OC1OC(=O)CC(C)(C)C1OS(C)(=O)=O
InChIInChI=1S/C12H22O6S/c1-11(2,3)17-10-9(18-19(6,14)15)12(4,5)7-8(13)16-10/h9-10H,7H2,1-6H3
InChIKeyQISZRSCPEKGBLS-UHFFFAOYSA-N
XLogP1.45
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4,4-dimethyl-2-[(2-methylpropan-2-yl)oxy]-6-oxooxan-3-yl] methanesulfonate?
The IUPAC name of [4,4-dimethyl-2-[(2-methylpropan-2-yl)oxy]-6-oxooxan-3-yl] methanesulfonate (CID 14326048) is [4,4-dimethyl-2-[(2-methylpropan-2-yl)oxy]-6-oxooxan-3-yl] methanesulfonate.
What is the SMILES notation for [4,4-dimethyl-2-[(2-methylpropan-2-yl)oxy]-6-oxooxan-3-yl] methanesulfonate?
The canonical SMILES for [4,4-dimethyl-2-[(2-methylpropan-2-yl)oxy]-6-oxooxan-3-yl] methanesulfonate is CC(C)(C)OC1OC(=O)CC(C)(C)C1OS(C)(=O)=O.
What is the InChIKey of [4,4-dimethyl-2-[(2-methylpropan-2-yl)oxy]-6-oxooxan-3-yl] methanesulfonate?
The InChIKey is QISZRSCPEKGBLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O6S/c1-11(2,3)17-10-9(18-19(6,14)15)12(4,5)7-8(13)16-10/h9-10H,7H2,1-6H3.
What are the key properties of [4,4-dimethyl-2-[(2-methylpropan-2-yl)oxy]-6-oxooxan-3-yl] methanesulfonate?
[4,4-dimethyl-2-[(2-methylpropan-2-yl)oxy]-6-oxooxan-3-yl] methanesulfonate has a molecular weight of 294.37 g/mol, XLogP of 1.45, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4-dimethyl-2-[(2-methylpropan-2-yl)oxy]-6-oxooxan-3-yl] methanesulfonate is sourced from PubChem (CID 14326048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).