[(2S,3S,4S)-4-acetyloxy-2-(acetylsulfanylmethyl)-5-methoxyoxolan-3-yl] acetate

C12H18O7S — CID 11001264

IUPAC[(2S,3S,4S)-4-acetyloxy-2-(acetylsulfanylmethyl)-5-methoxyoxolan-3-yl] acetate
SMILESCOC1O[C@H](CSC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C12H18O7S/c1-6(13)17-10-9(5-20-8(3)15)19-12(16-4)11(10)18-7(2)14/h9-12H,5H2,1-4H3/t9-,10-,11+,12?/m1/s1
InChIKeyPRQVXQAXSOAMOI-YIBTVLSRSA-N
MW306.34 g/mol
LogP0.50
Rot. Bonds5

About [(2S,3S,4S)-4-acetyloxy-2-(acetylsulfanylmethyl)-5-methoxyoxolan-3-yl] acetate

[(2S,3S,4S)-4-acetyloxy-2-(acetylsulfanylmethyl)-5-methoxyoxolan-3-yl] acetate (PubChem CID 11001264) has the molecular formula C12H18O7S and a molecular weight of 306.34 g/mol. Its IUPAC name is [(2S,3S,4S)-4-acetyloxy-2-(acetylsulfanylmethyl)-5-methoxyoxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4S)-4-acetyloxy-2-(acetylsulfanylmethyl)-5-methoxyoxolan-3-yl] acetate
PubChem CID11001264
Molecular FormulaC12H18O7S
Molecular Weight306.34 g/mol
Exact Mass306.08
IUPAC Name[(2S,3S,4S)-4-acetyloxy-2-(acetylsulfanylmethyl)-5-methoxyoxolan-3-yl] acetate
SMILESCOC1O[C@H](CSC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C12H18O7S/c1-6(13)17-10-9(5-20-8(3)15)19-12(16-4)11(10)18-7(2)14/h9-12H,5H2,1-4H3/t9-,10-,11+,12?/m1/s1
InChIKeyPRQVXQAXSOAMOI-YIBTVLSRSA-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': 'thioester', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] acetate
CID 10914184
(4,5-diacetyloxy-2-ethyl-6-methoxyoxan-3-yl) acetate
CID 54172413
[(3S,4S,6S)-4,5-diacetyloxy-2-(bromomethyl)-6-methoxyoxan-3-yl] acetate
CID 90911922
[(2S,5R)-3,4-diacetyloxy-5-methoxyoxolan-2-yl]methyl acetate
CID 129207028
ethyl 2-[[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methylsulfanyl]propanoate
CID 11144606
[(3R,4S,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 70864054
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 2795017
[(2S,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 71771975
[(3R,4S,5R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 45050229
[(3R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 45050578
[(3S,5S,6S)-4,5-diacetyloxy-6-[(3S,4S,6R)-4,5-diacetyloxy-2-(iodomethyl)-6-methoxyoxan-3-yl]oxy-2-(iodomethyl)oxan-3-yl] acetate
CID 176726423
[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-methoxy-3-[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-acetylsulfanylbutylsulfanylmethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 10996299

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S)-4-acetyloxy-2-(acetylsulfanylmethyl)-5-methoxyoxolan-3-yl] acetate?
The IUPAC name of [(2S,3S,4S)-4-acetyloxy-2-(acetylsulfanylmethyl)-5-methoxyoxolan-3-yl] acetate (CID 11001264) is [(2S,3S,4S)-4-acetyloxy-2-(acetylsulfanylmethyl)-5-methoxyoxolan-3-yl] acetate.
What is the SMILES notation for [(2S,3S,4S)-4-acetyloxy-2-(acetylsulfanylmethyl)-5-methoxyoxolan-3-yl] acetate?
The canonical SMILES for [(2S,3S,4S)-4-acetyloxy-2-(acetylsulfanylmethyl)-5-methoxyoxolan-3-yl] acetate is COC1O[C@H](CSC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2S,3S,4S)-4-acetyloxy-2-(acetylsulfanylmethyl)-5-methoxyoxolan-3-yl] acetate?
The InChIKey is PRQVXQAXSOAMOI-YIBTVLSRSA-N. The full InChI is InChI=1S/C12H18O7S/c1-6(13)17-10-9(5-20-8(3)15)19-12(16-4)11(10)18-7(2)14/h9-12H,5H2,1-4H3/t9-,10-,11+,12?/m1/s1.
What are the key properties of [(2S,3S,4S)-4-acetyloxy-2-(acetylsulfanylmethyl)-5-methoxyoxolan-3-yl] acetate?
[(2S,3S,4S)-4-acetyloxy-2-(acetylsulfanylmethyl)-5-methoxyoxolan-3-yl] 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,4S)-4-acetyloxy-2-(acetylsulfanylmethyl)-5-methoxyoxolan-3-yl] acetate is sourced from PubChem (CID 11001264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).