(2-oxo-1,3-oxathiolan-5-yl)methyl (5-oxooxolan-2-yl)methyl carbonate

C10H12O7S — CID 164984515

IUPAC(2-oxo-1,3-oxathiolan-5-yl)methyl (5-oxooxolan-2-yl)methyl carbonate
SMILESO=C1CCC(COC(=O)OCC2CSC(=O)O2)O1
InChIInChI=1S/C10H12O7S/c11-8-2-1-6(16-8)3-14-9(12)15-4-7-5-18-10(13)17-7/h6-7H,1-5H2
InChIKeyFYSRISIRIZBVKZ-UHFFFAOYSA-N
MW276.27 g/mol
LogP1.10
Rot. Bonds4

About (2-oxo-1,3-oxathiolan-5-yl)methyl (5-oxooxolan-2-yl)methyl carbonate

(2-oxo-1,3-oxathiolan-5-yl)methyl (5-oxooxolan-2-yl)methyl carbonate (PubChem CID 164984515) has the molecular formula C10H12O7S and a molecular weight of 276.27 g/mol. Its IUPAC name is (2-oxo-1,3-oxathiolan-5-yl)methyl (5-oxooxolan-2-yl)methyl carbonate.

Molecular Properties

Compound Name(2-oxo-1,3-oxathiolan-5-yl)methyl (5-oxooxolan-2-yl)methyl carbonate
PubChem CID164984515
Molecular FormulaC10H12O7S
Molecular Weight276.27 g/mol
Exact Mass276.03
IUPAC Name(2-oxo-1,3-oxathiolan-5-yl)methyl (5-oxooxolan-2-yl)methyl carbonate
SMILESO=C1CCC(COC(=O)OCC2CSC(=O)O2)O1
InChIInChI=1S/C10H12O7S/c11-8-2-1-6(16-8)3-14-9(12)15-4-7-5-18-10(13)17-7/h6-7H,1-5H2
InChIKeyFYSRISIRIZBVKZ-UHFFFAOYSA-N
XLogP1.10
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.27
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(Thiolan-2-yl)-1,3-dioxolan-4-yl]propanoic acid
CID 117168902
3-[2-Methyl-2-(thiolan-2-yl)-1,3-dioxolan-4-yl]propanoic acid
CID 117168903

Frequently Asked Questions

What is the IUPAC name of (2-oxo-1,3-oxathiolan-5-yl)methyl (5-oxooxolan-2-yl)methyl carbonate?
The IUPAC name of (2-oxo-1,3-oxathiolan-5-yl)methyl (5-oxooxolan-2-yl)methyl carbonate (CID 164984515) is (2-oxo-1,3-oxathiolan-5-yl)methyl (5-oxooxolan-2-yl)methyl carbonate.
What is the SMILES notation for (2-oxo-1,3-oxathiolan-5-yl)methyl (5-oxooxolan-2-yl)methyl carbonate?
The canonical SMILES for (2-oxo-1,3-oxathiolan-5-yl)methyl (5-oxooxolan-2-yl)methyl carbonate is O=C1CCC(COC(=O)OCC2CSC(=O)O2)O1.
What is the InChIKey of (2-oxo-1,3-oxathiolan-5-yl)methyl (5-oxooxolan-2-yl)methyl carbonate?
The InChIKey is FYSRISIRIZBVKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O7S/c11-8-2-1-6(16-8)3-14-9(12)15-4-7-5-18-10(13)17-7/h6-7H,1-5H2.
What are the key properties of (2-oxo-1,3-oxathiolan-5-yl)methyl (5-oxooxolan-2-yl)methyl carbonate?
(2-oxo-1,3-oxathiolan-5-yl)methyl (5-oxooxolan-2-yl)methyl carbonate has a molecular weight of 276.27 g/mol, XLogP of 1.10, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-1,3-oxathiolan-5-yl)methyl (5-oxooxolan-2-yl)methyl carbonate is sourced from PubChem (CID 164984515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).