[(2S,3S,4R)-3,4-diacetyloxy-5-methoxythiolan-2-yl]methyl acetate

C12H18O7S — CID 15538301

IUPAC[(2S,3S,4R)-3,4-diacetyloxy-5-methoxythiolan-2-yl]methyl acetate
SMILESCOC1S[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C12H18O7S/c1-6(13)17-5-9-10(18-7(2)14)11(19-8(3)15)12(16-4)20-9/h9-12H,5H2,1-4H3/t9-,10+,11+,12?/m0/s1
InChIKeyVSPZOTRIKDJJGC-YZTHKRDXSA-N
MW306.34 g/mol
LogP0.50
Rot. Bonds5

About [(2S,3S,4R)-3,4-diacetyloxy-5-methoxythiolan-2-yl]methyl acetate

[(2S,3S,4R)-3,4-diacetyloxy-5-methoxythiolan-2-yl]methyl acetate (PubChem CID 15538301) has the molecular formula C12H18O7S and a molecular weight of 306.34 g/mol. Its IUPAC name is [(2S,3S,4R)-3,4-diacetyloxy-5-methoxythiolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3S,4R)-3,4-diacetyloxy-5-methoxythiolan-2-yl]methyl acetate
PubChem CID15538301
Molecular FormulaC12H18O7S
Molecular Weight306.34 g/mol
Exact Mass306.08
IUPAC Name[(2S,3S,4R)-3,4-diacetyloxy-5-methoxythiolan-2-yl]methyl acetate
SMILESCOC1S[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C12H18O7S/c1-6(13)17-5-9-10(18-7(2)14)11(19-8(3)15)12(16-4)20-9/h9-12H,5H2,1-4H3/t9-,10+,11+,12?/m0/s1
InChIKeyVSPZOTRIKDJJGC-YZTHKRDXSA-N
XLogP0.50
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

(2,3,4,5,6-Pentaacetyloxy-6-ethylsulfanylhexyl) acetate
CID 5166521
[(3R,4S,5R,6S)-4,5-diacetyloxy-6-methoxythian-3-yl] acetate
CID 386261
methyl 2,3,5,6-tetra-O-propanoyl-1-thio-beta-D-glucofuranoside
CID 69116520
[(3S,4S,5R)-4-butoxy-5-(butoxymethyl)-3-fluorothiolan-2-yl] acetate
CID 89975631
[(3R,4S,5R)-3-fluoro-4-methoxy-5-(methoxymethyl)thiolan-2-yl] acetate
CID 118336410
2,5-tri-O-acetyl-1-S-dimethylarsino-1-thio-D-ribose
CID 24203221
(4,5-Diacetoxy-6-methoxy-tetrahydrothiopyran-3-yl) acetate
CID 496081
Methyl-2,3,5-tri-O-methyl-4-thioalphad-arabinofuranoside
CID 6420579
1,2,3,4-tetra-O-acetyl-5-thio-D-xylopyranose
CID 10991244
[(3S,4R,5R,6R)-4,5,6-triacetyloxythian-3-yl] acetate
CID 53950797
[(2R,3R,4S,5S)-2,3,4,5-tetraacetyloxy-5-(1,3-dithiolan-2-yl)pentyl] acetate
CID 11236666
methyl 2,3,4-tri-O-acetyl-1-thio-beta-d-xylopyranoside
CID 11392598

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R)-3,4-diacetyloxy-5-methoxythiolan-2-yl]methyl acetate?
The IUPAC name of [(2S,3S,4R)-3,4-diacetyloxy-5-methoxythiolan-2-yl]methyl acetate (CID 15538301) is [(2S,3S,4R)-3,4-diacetyloxy-5-methoxythiolan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,3S,4R)-3,4-diacetyloxy-5-methoxythiolan-2-yl]methyl acetate?
The canonical SMILES for [(2S,3S,4R)-3,4-diacetyloxy-5-methoxythiolan-2-yl]methyl acetate is COC1S[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2S,3S,4R)-3,4-diacetyloxy-5-methoxythiolan-2-yl]methyl acetate?
The InChIKey is VSPZOTRIKDJJGC-YZTHKRDXSA-N. The full InChI is InChI=1S/C12H18O7S/c1-6(13)17-5-9-10(18-7(2)14)11(19-8(3)15)12(16-4)20-9/h9-12H,5H2,1-4H3/t9-,10+,11+,12?/m0/s1.
What are the key properties of [(2S,3S,4R)-3,4-diacetyloxy-5-methoxythiolan-2-yl]methyl acetate?
[(2S,3S,4R)-3,4-diacetyloxy-5-methoxythiolan-2-yl]methyl acetate has a molecular weight of 306.34 g/mol, XLogP of 0.50, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R)-3,4-diacetyloxy-5-methoxythiolan-2-yl]methyl acetate is sourced from PubChem (CID 15538301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).