[5-acetyloxy-3-acetylsulfanyl-2-(acetylsulfanylmethyl)-6-methoxyoxan-4-yl] acetate

C15H22O8S2 — CID 539494

IUPAC[5-acetyloxy-3-acetylsulfanyl-2-(acetylsulfanylmethyl)-6-methoxyoxan-4-yl] acetate
SMILESCOC1OC(CSC(C)=O)C(SC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C15H22O8S2/c1-7(16)21-12-13(22-8(2)17)15(20-5)23-11(6-24-9(3)18)14(12)25-10(4)19/h11-15H,6H2,1-5H3
InChIKeyABUNKFPUTKDMJK-UHFFFAOYSA-N
MW394.47 g/mol
LogP1.15
Rot. Bonds6

About [5-acetyloxy-3-acetylsulfanyl-2-(acetylsulfanylmethyl)-6-methoxyoxan-4-yl] acetate

[5-acetyloxy-3-acetylsulfanyl-2-(acetylsulfanylmethyl)-6-methoxyoxan-4-yl] acetate (PubChem CID 539494) has the molecular formula C15H22O8S2 and a molecular weight of 394.47 g/mol. Its IUPAC name is [5-acetyloxy-3-acetylsulfanyl-2-(acetylsulfanylmethyl)-6-methoxyoxan-4-yl] acetate.

Molecular Properties

Compound Name[5-acetyloxy-3-acetylsulfanyl-2-(acetylsulfanylmethyl)-6-methoxyoxan-4-yl] acetate
PubChem CID539494
Molecular FormulaC15H22O8S2
Molecular Weight394.47 g/mol
Exact Mass394.08
IUPAC Name[5-acetyloxy-3-acetylsulfanyl-2-(acetylsulfanylmethyl)-6-methoxyoxan-4-yl] acetate
SMILESCOC1OC(CSC(C)=O)C(SC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C15H22O8S2/c1-7(16)21-12-13(22-8(2)17)15(20-5)23-11(6-24-9(3)18)14(12)25-10(4)19/h11-15H,6H2,1-5H3
InChIKeyABUNKFPUTKDMJK-UHFFFAOYSA-N
XLogP1.15
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2,3,4,6-tetra-O-acetyl-1-S-acetyl-1-thiohexopyranose
CID 259717
2,3,4,6-Tetra-O-acetyl-beta-D-glucopyranosyl Ethylxanthate
CID 5481351
alpha-D-Glucopyranose, 1-thio-, 1,2,3,4,6-pentaacetate
CID 101166
1,2,3,4-Tetra-O-acetyl-6-S-(diethylarsino)-6-thiohexopyranose
CID 326780
(3,4,5-Triacetyloxy-6-ethoxycarbothioylsulfanyloxan-2-yl)methyl acetate
CID 248661
Sodium 2-[(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methylsulfanyl]propanoate
CID 44287633
tetrasodium;2-[3-[[(2R,3R,4R,5R,6S)-3,4,5-tris[3-(carboxylatomethylsulfanyl)propoxy]-6-methoxyoxan-2-yl]methoxy]propylsulfanyl]acetate
CID 73351391
tetrasodium;3-[3-[[(2R,3R,4R,5R,6S)-3,4,5-tris[3-(2-carboxylatoethylsulfanyl)propoxy]-6-methoxyoxan-2-yl]methoxy]propylsulfanyl]propanoate
CID 73352852
pentasodium;3-[3-[[(2R,3R,4S,5R,6R)-3,4,5,6-tetrakis[3-(2-carboxylatoethylsulfanyl)propoxy]oxan-2-yl]methoxy]propylsulfanyl]propanoate
CID 90664116
1-Thio-beta-D-glucose pentaacetate
CID 112967
Methyl 2,3,4,6-tetra-O-acetyl-beta-D-thiogalactopyranoside
CID 10883373
Ethyl 2,3,4,6-tetra-o-acetyl-1-thio-beta-d-glucopyranoside
CID 10960161

Frequently Asked Questions

What is the IUPAC name of [5-acetyloxy-3-acetylsulfanyl-2-(acetylsulfanylmethyl)-6-methoxyoxan-4-yl] acetate?
The IUPAC name of [5-acetyloxy-3-acetylsulfanyl-2-(acetylsulfanylmethyl)-6-methoxyoxan-4-yl] acetate (CID 539494) is [5-acetyloxy-3-acetylsulfanyl-2-(acetylsulfanylmethyl)-6-methoxyoxan-4-yl] acetate.
What is the SMILES notation for [5-acetyloxy-3-acetylsulfanyl-2-(acetylsulfanylmethyl)-6-methoxyoxan-4-yl] acetate?
The canonical SMILES for [5-acetyloxy-3-acetylsulfanyl-2-(acetylsulfanylmethyl)-6-methoxyoxan-4-yl] acetate is COC1OC(CSC(C)=O)C(SC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [5-acetyloxy-3-acetylsulfanyl-2-(acetylsulfanylmethyl)-6-methoxyoxan-4-yl] acetate?
The InChIKey is ABUNKFPUTKDMJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O8S2/c1-7(16)21-12-13(22-8(2)17)15(20-5)23-11(6-24-9(3)18)14(12)25-10(4)19/h11-15H,6H2,1-5H3.
What are the key properties of [5-acetyloxy-3-acetylsulfanyl-2-(acetylsulfanylmethyl)-6-methoxyoxan-4-yl] acetate?
[5-acetyloxy-3-acetylsulfanyl-2-(acetylsulfanylmethyl)-6-methoxyoxan-4-yl] acetate has a molecular weight of 394.47 g/mol, XLogP of 1.15, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-acetyloxy-3-acetylsulfanyl-2-(acetylsulfanylmethyl)-6-methoxyoxan-4-yl] acetate is sourced from PubChem (CID 539494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).