1-O-(1-hydroxy-3-methoxysulfinyl-2-methylpropan-2-yl) 3-O-(4-methyl-2,2-dioxooxathiolan-4-yl) 2,2-dimethylpropanedioate

C14H24O10S2 — CID 139555934

IUPAC1-O-(1-hydroxy-3-methoxysulfinyl-2-methylpropan-2-yl) 3-O-(4-methyl-2,2-dioxooxathiolan-4-yl) 2,2-dimethylpropanedioate
SMILESCOS(=O)CC(C)(CO)OC(=O)C(C)(C)C(=O)OC1(C)COS(=O)(=O)C1
InChIInChI=1S/C14H24O10S2/c1-12(2,10(16)23-13(3,6-15)8-25(18)21-5)11(17)24-14(4)7-22-26(19,20)9-14/h15H,6-9H2,1-5H3
InChIKeyYMHUICINGGILJQ-UHFFFAOYSA-N
MW416.47 g/mol
LogP-0.72
Rot. Bonds8

About 1-O-(1-hydroxy-3-methoxysulfinyl-2-methylpropan-2-yl) 3-O-(4-methyl-2,2-dioxooxathiolan-4-yl) 2,2-dimethylpropanedioate

1-O-(1-hydroxy-3-methoxysulfinyl-2-methylpropan-2-yl) 3-O-(4-methyl-2,2-dioxooxathiolan-4-yl) 2,2-dimethylpropanedioate (PubChem CID 139555934) has the molecular formula C14H24O10S2 and a molecular weight of 416.47 g/mol. Its IUPAC name is 1-O-(1-hydroxy-3-methoxysulfinyl-2-methylpropan-2-yl) 3-O-(4-methyl-2,2-dioxooxathiolan-4-yl) 2,2-dimethylpropanedioate.

Molecular Properties

Compound Name1-O-(1-hydroxy-3-methoxysulfinyl-2-methylpropan-2-yl) 3-O-(4-methyl-2,2-dioxooxathiolan-4-yl) 2,2-dimethylpropanedioate
PubChem CID139555934
Molecular FormulaC14H24O10S2
Molecular Weight416.47 g/mol
Exact Mass416.08
IUPAC Name1-O-(1-hydroxy-3-methoxysulfinyl-2-methylpropan-2-yl) 3-O-(4-methyl-2,2-dioxooxathiolan-4-yl) 2,2-dimethylpropanedioate
SMILESCOS(=O)CC(C)(CO)OC(=O)C(C)(C)C(=O)OC1(C)COS(=O)(=O)C1
InChIInChI=1S/C14H24O10S2/c1-12(2,10(16)23-13(3,6-15)8-25(18)21-5)11(17)24-14(4)7-22-26(19,20)9-14/h15H,6-9H2,1-5H3
InChIKeyYMHUICINGGILJQ-UHFFFAOYSA-N
XLogP-0.72
TPSA142.50 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 5-0.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-(1-hydroxy-3-methoxysulfinyl-2-methylpropan-2-yl) 3-O-(4-methyl-2,2-dioxooxathiolan-4-yl) 2,2-dimethylpropanedioate?
The IUPAC name of 1-O-(1-hydroxy-3-methoxysulfinyl-2-methylpropan-2-yl) 3-O-(4-methyl-2,2-dioxooxathiolan-4-yl) 2,2-dimethylpropanedioate (CID 139555934) is 1-O-(1-hydroxy-3-methoxysulfinyl-2-methylpropan-2-yl) 3-O-(4-methyl-2,2-dioxooxathiolan-4-yl) 2,2-dimethylpropanedioate.
What is the SMILES notation for 1-O-(1-hydroxy-3-methoxysulfinyl-2-methylpropan-2-yl) 3-O-(4-methyl-2,2-dioxooxathiolan-4-yl) 2,2-dimethylpropanedioate?
The canonical SMILES for 1-O-(1-hydroxy-3-methoxysulfinyl-2-methylpropan-2-yl) 3-O-(4-methyl-2,2-dioxooxathiolan-4-yl) 2,2-dimethylpropanedioate is COS(=O)CC(C)(CO)OC(=O)C(C)(C)C(=O)OC1(C)COS(=O)(=O)C1.
What is the InChIKey of 1-O-(1-hydroxy-3-methoxysulfinyl-2-methylpropan-2-yl) 3-O-(4-methyl-2,2-dioxooxathiolan-4-yl) 2,2-dimethylpropanedioate?
The InChIKey is YMHUICINGGILJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O10S2/c1-12(2,10(16)23-13(3,6-15)8-25(18)21-5)11(17)24-14(4)7-22-26(19,20)9-14/h15H,6-9H2,1-5H3.
What are the key properties of 1-O-(1-hydroxy-3-methoxysulfinyl-2-methylpropan-2-yl) 3-O-(4-methyl-2,2-dioxooxathiolan-4-yl) 2,2-dimethylpropanedioate?
1-O-(1-hydroxy-3-methoxysulfinyl-2-methylpropan-2-yl) 3-O-(4-methyl-2,2-dioxooxathiolan-4-yl) 2,2-dimethylpropanedioate has a molecular weight of 416.47 g/mol, XLogP of -0.72, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(1-hydroxy-3-methoxysulfinyl-2-methylpropan-2-yl) 3-O-(4-methyl-2,2-dioxooxathiolan-4-yl) 2,2-dimethylpropanedioate is sourced from PubChem (CID 139555934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).