(5-acetyloxy-1,3-oxathiolan-2-yl)methyl octanoate

C14H24O5S — CID 70002616

IUPAC(5-acetyloxy-1,3-oxathiolan-2-yl)methyl octanoate
SMILESCCCCCCCC(=O)OCC1OC(OC(C)=O)CS1
InChIInChI=1S/C14H24O5S/c1-3-4-5-6-7-8-12(16)17-9-14-19-13(10-20-14)18-11(2)15/h13-14H,3-10H2,1-2H3
InChIKeyFVLZGIIPQZYFNT-UHFFFAOYSA-N
MW304.41 g/mol
LogP2.87
Rot. Bonds9

About (5-acetyloxy-1,3-oxathiolan-2-yl)methyl octanoate

(5-acetyloxy-1,3-oxathiolan-2-yl)methyl octanoate (PubChem CID 70002616) has the molecular formula C14H24O5S and a molecular weight of 304.41 g/mol. Its IUPAC name is (5-acetyloxy-1,3-oxathiolan-2-yl)methyl octanoate.

Molecular Properties

Compound Name(5-acetyloxy-1,3-oxathiolan-2-yl)methyl octanoate
PubChem CID70002616
Molecular FormulaC14H24O5S
Molecular Weight304.41 g/mol
Exact Mass304.13
IUPAC Name(5-acetyloxy-1,3-oxathiolan-2-yl)methyl octanoate
SMILESCCCCCCCC(=O)OCC1OC(OC(C)=O)CS1
InChIInChI=1S/C14H24O5S/c1-3-4-5-6-7-8-12(16)17-9-14-19-13(10-20-14)18-11(2)15/h13-14H,3-10H2,1-2H3
InChIKeyFVLZGIIPQZYFNT-UHFFFAOYSA-N
XLogP2.87
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-acetyloxy-1,3-oxathiolan-2-yl)methyl octanoate?
The IUPAC name of (5-acetyloxy-1,3-oxathiolan-2-yl)methyl octanoate (CID 70002616) is (5-acetyloxy-1,3-oxathiolan-2-yl)methyl octanoate.
What is the SMILES notation for (5-acetyloxy-1,3-oxathiolan-2-yl)methyl octanoate?
The canonical SMILES for (5-acetyloxy-1,3-oxathiolan-2-yl)methyl octanoate is CCCCCCCC(=O)OCC1OC(OC(C)=O)CS1.
What is the InChIKey of (5-acetyloxy-1,3-oxathiolan-2-yl)methyl octanoate?
The InChIKey is FVLZGIIPQZYFNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O5S/c1-3-4-5-6-7-8-12(16)17-9-14-19-13(10-20-14)18-11(2)15/h13-14H,3-10H2,1-2H3.
What are the key properties of (5-acetyloxy-1,3-oxathiolan-2-yl)methyl octanoate?
(5-acetyloxy-1,3-oxathiolan-2-yl)methyl octanoate has a molecular weight of 304.41 g/mol, XLogP of 2.87, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetyloxy-1,3-oxathiolan-2-yl)methyl octanoate is sourced from PubChem (CID 70002616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).