5-[[4-[2-[4-[(2-oxo-1,3-oxathiolan-5-yl)methoxy]phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxathiolan-2-one

C23H24O6S2 — CID 101401097

IUPAC5-[[4-[2-[4-[(2-oxo-1,3-oxathiolan-5-yl)methoxy]phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxathiolan-2-one
SMILESCC(C)(c1ccc(OCC2CSC(=O)O2)cc1)c1ccc(OCC2CSC(=O)O2)cc1
InChIInChI=1S/C23H24O6S2/c1-23(2,15-3-7-17(8-4-15)26-11-19-13-30-21(24)28-19)16-5-9-18(10-6-16)27-12-20-14-31-22(25)29-20/h3-10,19-20H,11-14H2,1-2H3
InChIKeyMGQITNLWYYJRMX-UHFFFAOYSA-N
MW460.57 g/mol
LogP5.27
Rot. Bonds8

About 5-[[4-[2-[4-[(2-oxo-1,3-oxathiolan-5-yl)methoxy]phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxathiolan-2-one

5-[[4-[2-[4-[(2-oxo-1,3-oxathiolan-5-yl)methoxy]phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxathiolan-2-one (PubChem CID 101401097) has the molecular formula C23H24O6S2 and a molecular weight of 460.57 g/mol. Its IUPAC name is 5-[[4-[2-[4-[(2-oxo-1,3-oxathiolan-5-yl)methoxy]phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxathiolan-2-one.

Molecular Properties

Compound Name5-[[4-[2-[4-[(2-oxo-1,3-oxathiolan-5-yl)methoxy]phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxathiolan-2-one
PubChem CID101401097
Molecular FormulaC23H24O6S2
Molecular Weight460.57 g/mol
Exact Mass460.10
IUPAC Name5-[[4-[2-[4-[(2-oxo-1,3-oxathiolan-5-yl)methoxy]phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxathiolan-2-one
SMILESCC(C)(c1ccc(OCC2CSC(=O)O2)cc1)c1ccc(OCC2CSC(=O)O2)cc1
InChIInChI=1S/C23H24O6S2/c1-23(2,15-3-7-17(8-4-15)26-11-19-13-30-21(24)28-19)16-5-9-18(10-6-16)27-12-20-14-31-22(25)29-20/h3-10,19-20H,11-14H2,1-2H3
InChIKeyMGQITNLWYYJRMX-UHFFFAOYSA-N
XLogP5.27
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.57
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-[4-[(2-oxo-1,3-oxathiolan-5-yl)methoxy]phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxathiolan-2-one?
The IUPAC name of 5-[[4-[2-[4-[(2-oxo-1,3-oxathiolan-5-yl)methoxy]phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxathiolan-2-one (CID 101401097) is 5-[[4-[2-[4-[(2-oxo-1,3-oxathiolan-5-yl)methoxy]phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxathiolan-2-one.
What is the SMILES notation for 5-[[4-[2-[4-[(2-oxo-1,3-oxathiolan-5-yl)methoxy]phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxathiolan-2-one?
The canonical SMILES for 5-[[4-[2-[4-[(2-oxo-1,3-oxathiolan-5-yl)methoxy]phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxathiolan-2-one is CC(C)(c1ccc(OCC2CSC(=O)O2)cc1)c1ccc(OCC2CSC(=O)O2)cc1.
What is the InChIKey of 5-[[4-[2-[4-[(2-oxo-1,3-oxathiolan-5-yl)methoxy]phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxathiolan-2-one?
The InChIKey is MGQITNLWYYJRMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O6S2/c1-23(2,15-3-7-17(8-4-15)26-11-19-13-30-21(24)28-19)16-5-9-18(10-6-16)27-12-20-14-31-22(25)29-20/h3-10,19-20H,11-14H2,1-2H3.
What are the key properties of 5-[[4-[2-[4-[(2-oxo-1,3-oxathiolan-5-yl)methoxy]phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxathiolan-2-one?
5-[[4-[2-[4-[(2-oxo-1,3-oxathiolan-5-yl)methoxy]phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxathiolan-2-one has a molecular weight of 460.57 g/mol, XLogP of 5.27, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-[4-[(2-oxo-1,3-oxathiolan-5-yl)methoxy]phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxathiolan-2-one is sourced from PubChem (CID 101401097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).