(5-methoxycarbonyloxy-1,3-oxathiolan-2-yl) propanoate

C8H12O6S — CID 58813317

IUPAC(5-methoxycarbonyloxy-1,3-oxathiolan-2-yl) propanoate
SMILESCCC(=O)OC1OC(OC(=O)OC)CS1
InChIInChI=1S/C8H12O6S/c1-3-5(9)12-8-14-6(4-15-8)13-7(10)11-2/h6,8H,3-4H2,1-2H3
InChIKeyPXKKLYYQWWDZAS-UHFFFAOYSA-N
MW236.24 g/mol
LogP1.10
Rot. Bonds3

About (5-methoxycarbonyloxy-1,3-oxathiolan-2-yl) propanoate

(5-methoxycarbonyloxy-1,3-oxathiolan-2-yl) propanoate (PubChem CID 58813317) has the molecular formula C8H12O6S and a molecular weight of 236.24 g/mol. Its IUPAC name is (5-methoxycarbonyloxy-1,3-oxathiolan-2-yl) propanoate.

Molecular Properties

Compound Name(5-methoxycarbonyloxy-1,3-oxathiolan-2-yl) propanoate
PubChem CID58813317
Molecular FormulaC8H12O6S
Molecular Weight236.24 g/mol
Exact Mass236.04
IUPAC Name(5-methoxycarbonyloxy-1,3-oxathiolan-2-yl) propanoate
SMILESCCC(=O)OC1OC(OC(=O)OC)CS1
InChIInChI=1S/C8H12O6S/c1-3-5(9)12-8-14-6(4-15-8)13-7(10)11-2/h6,8H,3-4H2,1-2H3
InChIKeyPXKKLYYQWWDZAS-UHFFFAOYSA-N
XLogP1.10
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.24
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[5,10,15,20,25,30,35-heptakis(hydroxymethyl)-37,38,39,40,41,42,43,44,45,46,47,48,49-trideca(propanoyloxy)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-36-yl] propanoate
CID 177477701
[(2S,3R,4R,5S)-2-methyl-4,5,6-tri(propanoyloxy)oxan-3-yl] propanoate
CID 137357329
(5,6-dimethyl-1,4-oxathian-2-yl) 2-chloroacetate
CID 59638144
[(3R,4R,5R)-4,5-dihydroxy-2-oxooxan-3-yl] propanoate
CID 70248013
[(2S,3R,4S,6R)-4-chloro-6-methoxy-2-methyloxan-3-yl] propanoate
CID 10561834
[(2S)-5-acetyloxy-1,3-oxathiolan-2-yl]methyl butanoate
CID 11118412
methyl (4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl) carbonate
CID 172829859
[(2S,3R,5R,6R)-2,3,4,5,6-pentaacetyloxycyclohexyl] propanoate
CID 124851501
[(2S,5R)-5-acetyloxy-1,3-oxathiolan-2-yl]methyl acetate
CID 54269499
CID 87773794
CID 87773794
methyl propanoate;dihydrochloride
CID 140968159
(2S,5R)-5-acetyloxy-1,3-oxathiolane-2-carboxylic acid
CID 10012786

Frequently Asked Questions

What is the IUPAC name of (5-methoxycarbonyloxy-1,3-oxathiolan-2-yl) propanoate?
The IUPAC name of (5-methoxycarbonyloxy-1,3-oxathiolan-2-yl) propanoate (CID 58813317) is (5-methoxycarbonyloxy-1,3-oxathiolan-2-yl) propanoate.
What is the SMILES notation for (5-methoxycarbonyloxy-1,3-oxathiolan-2-yl) propanoate?
The canonical SMILES for (5-methoxycarbonyloxy-1,3-oxathiolan-2-yl) propanoate is CCC(=O)OC1OC(OC(=O)OC)CS1.
What is the InChIKey of (5-methoxycarbonyloxy-1,3-oxathiolan-2-yl) propanoate?
The InChIKey is PXKKLYYQWWDZAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O6S/c1-3-5(9)12-8-14-6(4-15-8)13-7(10)11-2/h6,8H,3-4H2,1-2H3.
What are the key properties of (5-methoxycarbonyloxy-1,3-oxathiolan-2-yl) propanoate?
(5-methoxycarbonyloxy-1,3-oxathiolan-2-yl) propanoate has a molecular weight of 236.24 g/mol, XLogP of 1.10, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methoxycarbonyloxy-1,3-oxathiolan-2-yl) propanoate is sourced from PubChem (CID 58813317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).