(4-acetyloxy-5-oxo-4-phenylsulfanyloxolan-3-yl) acetate

C14H14O6S — CID 71347631

IUPAC(4-acetyloxy-5-oxo-4-phenylsulfanyloxolan-3-yl) acetate
SMILESCC(=O)OC1COC(=O)C1(OC(C)=O)Sc1ccccc1
InChIInChI=1S/C14H14O6S/c1-9(15)19-12-8-18-13(17)14(12,20-10(2)16)21-11-6-4-3-5-7-11/h3-7,12H,8H2,1-2H3
InChIKeyFONHBLNENZYORL-UHFFFAOYSA-N
MW310.33 g/mol
LogP1.53
Rot. Bonds4

About (4-acetyloxy-5-oxo-4-phenylsulfanyloxolan-3-yl) acetate

(4-acetyloxy-5-oxo-4-phenylsulfanyloxolan-3-yl) acetate (PubChem CID 71347631) has the molecular formula C14H14O6S and a molecular weight of 310.33 g/mol. Its IUPAC name is (4-acetyloxy-5-oxo-4-phenylsulfanyloxolan-3-yl) acetate.

Molecular Properties

Compound Name(4-acetyloxy-5-oxo-4-phenylsulfanyloxolan-3-yl) acetate
PubChem CID71347631
Molecular FormulaC14H14O6S
Molecular Weight310.33 g/mol
Exact Mass310.05
IUPAC Name(4-acetyloxy-5-oxo-4-phenylsulfanyloxolan-3-yl) acetate
SMILESCC(=O)OC1COC(=O)C1(OC(C)=O)Sc1ccccc1
InChIInChI=1S/C14H14O6S/c1-9(15)19-12-8-18-13(17)14(12,20-10(2)16)21-11-6-4-3-5-7-11/h3-7,12H,8H2,1-2H3
InChIKeyFONHBLNENZYORL-UHFFFAOYSA-N
XLogP1.53
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-acetyloxy-5-oxo-4-phenylsulfanyloxolan-3-yl) acetate?
The IUPAC name of (4-acetyloxy-5-oxo-4-phenylsulfanyloxolan-3-yl) acetate (CID 71347631) is (4-acetyloxy-5-oxo-4-phenylsulfanyloxolan-3-yl) acetate.
What is the SMILES notation for (4-acetyloxy-5-oxo-4-phenylsulfanyloxolan-3-yl) acetate?
The canonical SMILES for (4-acetyloxy-5-oxo-4-phenylsulfanyloxolan-3-yl) acetate is CC(=O)OC1COC(=O)C1(OC(C)=O)Sc1ccccc1.
What is the InChIKey of (4-acetyloxy-5-oxo-4-phenylsulfanyloxolan-3-yl) acetate?
The InChIKey is FONHBLNENZYORL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O6S/c1-9(15)19-12-8-18-13(17)14(12,20-10(2)16)21-11-6-4-3-5-7-11/h3-7,12H,8H2,1-2H3.
What are the key properties of (4-acetyloxy-5-oxo-4-phenylsulfanyloxolan-3-yl) acetate?
(4-acetyloxy-5-oxo-4-phenylsulfanyloxolan-3-yl) acetate has a molecular weight of 310.33 g/mol, XLogP of 1.53, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetyloxy-5-oxo-4-phenylsulfanyloxolan-3-yl) acetate is sourced from PubChem (CID 71347631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).