[(3S,6S)-4,5-diacetyloxy-6-methoxy-2-(sulfanylmethyl)oxan-3-yl] acetate

C13H20O8S — CID 134833908

IUPAC[(3S,6S)-4,5-diacetyloxy-6-methoxy-2-(sulfanylmethyl)oxan-3-yl] acetate
SMILESCO[C@H]1OC(CS)[C@@H](OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C13H20O8S/c1-6(14)18-10-9(5-22)21-13(17-4)12(20-8(3)16)11(10)19-7(2)15/h9-13,22H,5H2,1-4H3/t9?,10-,11?,12?,13+/m1/s1
InChIKeyOECMVJYYKAYNNH-XUJBLEAGSA-N
MW336.36 g/mol
LogP0.08
Rot. Bonds5

About [(3S,6S)-4,5-diacetyloxy-6-methoxy-2-(sulfanylmethyl)oxan-3-yl] acetate

[(3S,6S)-4,5-diacetyloxy-6-methoxy-2-(sulfanylmethyl)oxan-3-yl] acetate (PubChem CID 134833908) has the molecular formula C13H20O8S and a molecular weight of 336.36 g/mol. Its IUPAC name is [(3S,6S)-4,5-diacetyloxy-6-methoxy-2-(sulfanylmethyl)oxan-3-yl] acetate.

Molecular Properties

Compound Name[(3S,6S)-4,5-diacetyloxy-6-methoxy-2-(sulfanylmethyl)oxan-3-yl] acetate
PubChem CID134833908
Molecular FormulaC13H20O8S
Molecular Weight336.36 g/mol
Exact Mass336.09
IUPAC Name[(3S,6S)-4,5-diacetyloxy-6-methoxy-2-(sulfanylmethyl)oxan-3-yl] acetate
SMILESCO[C@H]1OC(CS)[C@@H](OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C13H20O8S/c1-6(14)18-10-9(5-22)21-13(17-4)12(20-8(3)16)11(10)19-7(2)15/h9-13,22H,5H2,1-4H3/t9?,10-,11?,12?,13+/m1/s1
InChIKeyOECMVJYYKAYNNH-XUJBLEAGSA-N
XLogP0.08
TPSA97.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

beta-D-Glucose pentaacetate
CID 2724702
alpha-D-glucose pentaacetate
CID 2723636
beta-D-Glucopyranose, 1-thio-, 2,3,4,6-tetraacetate
CID 88293
alpha-D-Glucopyranoside, methyl, tetraacetate
CID 95144
beta-D-Galactose pentaacetate
CID 94752
alpha-D-Mannose pentaacetate
CID 11741089
[(2R,3R,4S,5R)-3,4,6-triacetyloxy-5-fluorooxan-2-yl]methyl acetate
CID 11688873
beta-D-Galactopyranose pentaacetate
CID 79064
(4,5,6-Triacetyloxy-2-methyloxan-3-yl) acetate
CID 273721
Methyl 2,3,4,6-tetra-O-acetyl-beta-D-glucopyranoside
CID 2728821
((2R,3S,4S,5R)-3,4,5,6-tetrakis(acetyloxy)oxan-2-yl)methyl acetate
CID 2729838
L-Mannopyranose, 6-deoxy-, tetraacetate
CID 10947545

Frequently Asked Questions

What is the IUPAC name of [(3S,6S)-4,5-diacetyloxy-6-methoxy-2-(sulfanylmethyl)oxan-3-yl] acetate?
The IUPAC name of [(3S,6S)-4,5-diacetyloxy-6-methoxy-2-(sulfanylmethyl)oxan-3-yl] acetate (CID 134833908) is [(3S,6S)-4,5-diacetyloxy-6-methoxy-2-(sulfanylmethyl)oxan-3-yl] acetate.
What is the SMILES notation for [(3S,6S)-4,5-diacetyloxy-6-methoxy-2-(sulfanylmethyl)oxan-3-yl] acetate?
The canonical SMILES for [(3S,6S)-4,5-diacetyloxy-6-methoxy-2-(sulfanylmethyl)oxan-3-yl] acetate is CO[C@H]1OC(CS)[C@@H](OC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [(3S,6S)-4,5-diacetyloxy-6-methoxy-2-(sulfanylmethyl)oxan-3-yl] acetate?
The InChIKey is OECMVJYYKAYNNH-XUJBLEAGSA-N. The full InChI is InChI=1S/C13H20O8S/c1-6(14)18-10-9(5-22)21-13(17-4)12(20-8(3)16)11(10)19-7(2)15/h9-13,22H,5H2,1-4H3/t9?,10-,11?,12?,13+/m1/s1.
What are the key properties of [(3S,6S)-4,5-diacetyloxy-6-methoxy-2-(sulfanylmethyl)oxan-3-yl] acetate?
[(3S,6S)-4,5-diacetyloxy-6-methoxy-2-(sulfanylmethyl)oxan-3-yl] acetate has a molecular weight of 336.36 g/mol, XLogP of 0.08, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6S)-4,5-diacetyloxy-6-methoxy-2-(sulfanylmethyl)oxan-3-yl] acetate is sourced from PubChem (CID 134833908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).