[(3S,4S,5S,6S)-5-acetyloxy-4-acetylsulfanyl-6-methoxyoxan-3-yl] acetate

C12H18O7S — CID 10804582

IUPAC[(3S,4S,5S,6S)-5-acetyloxy-4-acetylsulfanyl-6-methoxyoxan-3-yl] acetate
SMILESCO[C@H]1OC[C@H](OC(C)=O)[C@H](SC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C12H18O7S/c1-6(13)18-9-5-17-12(16-4)10(19-7(2)14)11(9)20-8(3)15/h9-12H,5H2,1-4H3/t9-,10+,11-,12-/m0/s1
InChIKeyWUFJXRUCKXYVRW-USZNOCQGSA-N
MW306.34 g/mol
LogP0.50
Rot. Bonds4

About [(3S,4S,5S,6S)-5-acetyloxy-4-acetylsulfanyl-6-methoxyoxan-3-yl] acetate

[(3S,4S,5S,6S)-5-acetyloxy-4-acetylsulfanyl-6-methoxyoxan-3-yl] acetate (PubChem CID 10804582) has the molecular formula C12H18O7S and a molecular weight of 306.34 g/mol. Its IUPAC name is [(3S,4S,5S,6S)-5-acetyloxy-4-acetylsulfanyl-6-methoxyoxan-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4S,5S,6S)-5-acetyloxy-4-acetylsulfanyl-6-methoxyoxan-3-yl] acetate
PubChem CID10804582
Molecular FormulaC12H18O7S
Molecular Weight306.34 g/mol
Exact Mass306.08
IUPAC Name[(3S,4S,5S,6S)-5-acetyloxy-4-acetylsulfanyl-6-methoxyoxan-3-yl] acetate
SMILESCO[C@H]1OC[C@H](OC(C)=O)[C@H](SC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C12H18O7S/c1-6(13)18-9-5-17-12(16-4)10(19-7(2)14)11(9)20-8(3)15/h9-12H,5H2,1-4H3/t9-,10+,11-,12-/m0/s1
InChIKeyWUFJXRUCKXYVRW-USZNOCQGSA-N
XLogP0.50
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
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

Thiokojibiose octaacetate
CID 455949
[3,4,5-Triacetoxy-6-[(3,4,5-triacetoxy-6-methoxy-tetrahydropyran-2-yl)methylsulfanyl]tetrahydropyran-2-yl]methyl acetate
CID 471875
2-((2S,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-methoxy-tetrahydro-pyran-2-ylmethylsulfanyl)-propionic acid
CID 492466
2-((2S,3R,4S,5R,6R)-3,4,5-Trihydroxy-6-methoxy-tetrahydro-pyran-2-ylmethylsulfanyl)-propionic acid
CID 492467
Ethyl 2,3,6-tri-O-acetyl-4-O-(2,3,4,6-tetra-O-acetyl-b-D-galactopyranosyl)-D-thioglucopyranoside
CID 3500270
1,2,3-Tri-o-acetyl-5-deoxy-5-methylthio-beta-d-ribofuranose
CID 69970118
[(3R,6R)-3,4,5-triacetyloxy-6-[(3R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-ethylsulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 70889340
[(3R,4S,5R,6S)-4,5-diacetyloxy-6-methoxythian-3-yl] acetate
CID 386261
(4,5-Diacetoxy-6-methoxy-tetrahydrothiopyran-3-yl) acetate
CID 496081
(2R,3S,4S,5R,6S)-2-(Acetoxymethyl)-6-(((2R,3R,4S,5R,6S)-4,5-diacetoxy-2-(acetoxymethyl)-6-(ethylthio)tetrahydro-2H-pyran-3-yl)oxy)tetrahydro-2H-pyran-3,4,5-triyl triacetate
CID 11216089
Ethyl 2,3,4-tri-o-acetyl-1-thio-beta-d-xylopyranoside
CID 11484036
[(3aR,5S,6S,7R,7aR)-7-acetyloxy-2-ethylsulfanyl-2,5-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate
CID 23266556

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,5S,6S)-5-acetyloxy-4-acetylsulfanyl-6-methoxyoxan-3-yl] acetate?
The IUPAC name of [(3S,4S,5S,6S)-5-acetyloxy-4-acetylsulfanyl-6-methoxyoxan-3-yl] acetate (CID 10804582) is [(3S,4S,5S,6S)-5-acetyloxy-4-acetylsulfanyl-6-methoxyoxan-3-yl] acetate.
What is the SMILES notation for [(3S,4S,5S,6S)-5-acetyloxy-4-acetylsulfanyl-6-methoxyoxan-3-yl] acetate?
The canonical SMILES for [(3S,4S,5S,6S)-5-acetyloxy-4-acetylsulfanyl-6-methoxyoxan-3-yl] acetate is CO[C@H]1OC[C@H](OC(C)=O)[C@H](SC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(3S,4S,5S,6S)-5-acetyloxy-4-acetylsulfanyl-6-methoxyoxan-3-yl] acetate?
The InChIKey is WUFJXRUCKXYVRW-USZNOCQGSA-N. The full InChI is InChI=1S/C12H18O7S/c1-6(13)18-9-5-17-12(16-4)10(19-7(2)14)11(9)20-8(3)15/h9-12H,5H2,1-4H3/t9-,10+,11-,12-/m0/s1.
What are the key properties of [(3S,4S,5S,6S)-5-acetyloxy-4-acetylsulfanyl-6-methoxyoxan-3-yl] acetate?
[(3S,4S,5S,6S)-5-acetyloxy-4-acetylsulfanyl-6-methoxyoxan-3-yl] acetate has a molecular weight of 306.34 g/mol, XLogP of 0.50, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,5S,6S)-5-acetyloxy-4-acetylsulfanyl-6-methoxyoxan-3-yl] acetate is sourced from PubChem (CID 10804582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).