dipropan-2-yl 2-oxo-1,3-oxathiolane-4,5-dicarboxylate

C11H16O6S — CID 134914996

IUPACdipropan-2-yl 2-oxo-1,3-oxathiolane-4,5-dicarboxylate
SMILESCC(C)OC(=O)C1OC(=O)SC1C(=O)OC(C)C
InChIInChI=1S/C11H16O6S/c1-5(2)15-9(12)7-8(18-11(14)17-7)10(13)16-6(3)4/h5-8H,1-4H3
InChIKeyDAHDNNUTHSOMQU-UHFFFAOYSA-N
MW276.31 g/mol
LogP1.51
Rot. Bonds4

About dipropan-2-yl 2-oxo-1,3-oxathiolane-4,5-dicarboxylate

dipropan-2-yl 2-oxo-1,3-oxathiolane-4,5-dicarboxylate (PubChem CID 134914996) has the molecular formula C11H16O6S and a molecular weight of 276.31 g/mol. Its IUPAC name is dipropan-2-yl 2-oxo-1,3-oxathiolane-4,5-dicarboxylate.

Molecular Properties

Compound Namedipropan-2-yl 2-oxo-1,3-oxathiolane-4,5-dicarboxylate
PubChem CID134914996
Molecular FormulaC11H16O6S
Molecular Weight276.31 g/mol
Exact Mass276.07
IUPAC Namedipropan-2-yl 2-oxo-1,3-oxathiolane-4,5-dicarboxylate
SMILESCC(C)OC(=O)C1OC(=O)SC1C(=O)OC(C)C
InChIInChI=1S/C11H16O6S/c1-5(2)15-9(12)7-8(18-11(14)17-7)10(13)16-6(3)4/h5-8H,1-4H3
InChIKeyDAHDNNUTHSOMQU-UHFFFAOYSA-N
XLogP1.51
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl 2-oxo-1,3-oxathiolane-4,5-dicarboxylate?
The IUPAC name of dipropan-2-yl 2-oxo-1,3-oxathiolane-4,5-dicarboxylate (CID 134914996) is dipropan-2-yl 2-oxo-1,3-oxathiolane-4,5-dicarboxylate.
What is the SMILES notation for dipropan-2-yl 2-oxo-1,3-oxathiolane-4,5-dicarboxylate?
The canonical SMILES for dipropan-2-yl 2-oxo-1,3-oxathiolane-4,5-dicarboxylate is CC(C)OC(=O)C1OC(=O)SC1C(=O)OC(C)C.
What is the InChIKey of dipropan-2-yl 2-oxo-1,3-oxathiolane-4,5-dicarboxylate?
The InChIKey is DAHDNNUTHSOMQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O6S/c1-5(2)15-9(12)7-8(18-11(14)17-7)10(13)16-6(3)4/h5-8H,1-4H3.
What are the key properties of dipropan-2-yl 2-oxo-1,3-oxathiolane-4,5-dicarboxylate?
dipropan-2-yl 2-oxo-1,3-oxathiolane-4,5-dicarboxylate has a molecular weight of 276.31 g/mol, XLogP of 1.51, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl 2-oxo-1,3-oxathiolane-4,5-dicarboxylate is sourced from PubChem (CID 134914996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).