(6-acetyloxy-1,4-oxathian-3-yl) butanoate

C10H16O5S — CID 163691619

IUPAC(6-acetyloxy-1,4-oxathian-3-yl) butanoate
SMILESCCCC(=O)OC1COC(OC(C)=O)CS1
InChIInChI=1S/C10H16O5S/c1-3-4-8(12)15-10-5-13-9(6-16-10)14-7(2)11/h9-10H,3-6H2,1-2H3
InChIKeyJTLHFRBIKSRMKT-UHFFFAOYSA-N
MW248.30 g/mol
LogP1.31
Rot. Bonds4

About (6-acetyloxy-1,4-oxathian-3-yl) butanoate

(6-acetyloxy-1,4-oxathian-3-yl) butanoate (PubChem CID 163691619) has the molecular formula C10H16O5S and a molecular weight of 248.30 g/mol. Its IUPAC name is (6-acetyloxy-1,4-oxathian-3-yl) butanoate.

Molecular Properties

Compound Name(6-acetyloxy-1,4-oxathian-3-yl) butanoate
PubChem CID163691619
Molecular FormulaC10H16O5S
Molecular Weight248.30 g/mol
Exact Mass248.07
IUPAC Name(6-acetyloxy-1,4-oxathian-3-yl) butanoate
SMILESCCCC(=O)OC1COC(OC(C)=O)CS1
InChIInChI=1S/C10H16O5S/c1-3-4-8(12)15-10-5-13-9(6-16-10)14-7(2)11/h9-10H,3-6H2,1-2H3
InChIKeyJTLHFRBIKSRMKT-UHFFFAOYSA-N
XLogP1.31
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-5-acetyloxy-1,3-oxathiolan-2-yl]methyl butanoate
CID 11118412
oxathiolan-4-yl butanoate
CID 139556489
oxan-2-yl butanoate
CID 14932559
[(2S,5R)-5-acetyloxy-1,3-oxathiolan-2-yl]methyl acetate
CID 54269499
(3-butanoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) pentanoate
CID 77273169
(2S,5R)-5-acetyloxy-1,3-oxathiolane-2-carboxylic acid
CID 10012786
(5-methyl-1,4-oxathian-2-yl) 2-methylprop-2-enoate
CID 58183697
[(3S,7R)-7-[(E)-but-2-enoyl]oxyoxepan-3-yl] butanoate
CID 146659939
[(3R,6S)-5-butanoyloxy-6-methyloxan-3-yl] butanoate
CID 153373201
(5-bromooxan-2-yl) acetate
CID 91987610
3-tricyclo[2.2.1.02,6]heptanyl butanoate
CID 45098565
1,4-oxathian-2-yl 3-chloropropanoate
CID 59638175

Frequently Asked Questions

What is the IUPAC name of (6-acetyloxy-1,4-oxathian-3-yl) butanoate?
The IUPAC name of (6-acetyloxy-1,4-oxathian-3-yl) butanoate (CID 163691619) is (6-acetyloxy-1,4-oxathian-3-yl) butanoate.
What is the SMILES notation for (6-acetyloxy-1,4-oxathian-3-yl) butanoate?
The canonical SMILES for (6-acetyloxy-1,4-oxathian-3-yl) butanoate is CCCC(=O)OC1COC(OC(C)=O)CS1.
What is the InChIKey of (6-acetyloxy-1,4-oxathian-3-yl) butanoate?
The InChIKey is JTLHFRBIKSRMKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O5S/c1-3-4-8(12)15-10-5-13-9(6-16-10)14-7(2)11/h9-10H,3-6H2,1-2H3.
What are the key properties of (6-acetyloxy-1,4-oxathian-3-yl) butanoate?
(6-acetyloxy-1,4-oxathian-3-yl) butanoate has a molecular weight of 248.30 g/mol, XLogP of 1.31, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-acetyloxy-1,4-oxathian-3-yl) butanoate is sourced from PubChem (CID 163691619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).