[(2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methylsulfanylmethyl acetate

C16H24O10S — CID 134916452

IUPAC[(2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methylsulfanylmethyl acetate
SMILESCO[C@H]1O[C@H](CSCOC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C16H24O10S/c1-8(17)22-7-27-6-12-13(23-9(2)18)14(24-10(3)19)15(25-11(4)20)16(21-5)26-12/h12-16H,6-7H2,1-5H3/t12-,13-,14+,15-,16+/m1/s1
InChIKeySDFOKZBWEIXOQA-LJIZCISZSA-N
MW408.43 g/mol
LogP0.41
Rot. Bonds8

About [(2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methylsulfanylmethyl acetate

[(2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methylsulfanylmethyl acetate (PubChem CID 134916452) has the molecular formula C16H24O10S and a molecular weight of 408.43 g/mol. Its IUPAC name is [(2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methylsulfanylmethyl acetate.

Molecular Properties

Compound Name[(2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methylsulfanylmethyl acetate
PubChem CID134916452
Molecular FormulaC16H24O10S
Molecular Weight408.43 g/mol
Exact Mass408.11
IUPAC Name[(2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methylsulfanylmethyl acetate
SMILESCO[C@H]1O[C@H](CSCOC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C16H24O10S/c1-8(17)22-7-27-6-12-13(23-9(2)18)14(24-10(3)19)15(25-11(4)20)16(21-5)26-12/h12-16H,6-7H2,1-5H3/t12-,13-,14+,15-,16+/m1/s1
InChIKeySDFOKZBWEIXOQA-LJIZCISZSA-N
XLogP0.41
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.43
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methylsulfanylmethyl acetate with MolForge

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Related Compounds

beta-D-Glucose pentaacetate
CID 2724702
alpha-D-glucose pentaacetate
CID 2723636
beta-D-Galactose pentaacetate
CID 94752
alpha-D-Mannose pentaacetate
CID 11741089
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
beta-D-Galactopyranose pentaacetate
CID 79064
((2R,3S,4S,5R)-3,4,5,6-tetrakis(acetyloxy)oxan-2-yl)methyl acetate
CID 2729838
1,2,3,4,6-Penta-O-acetyl-D-mannopyranose
CID 11811209
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(1,3-diacetyloxypropan-2-yloxy)oxan-2-yl]methyl acetate
CID 14802416
alpha-D-Galactopyranose, 1,2,3,4,6-pentaacetate
CID 6432426
D-Glucopyranose, pentaacetate
CID 10293747

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methylsulfanylmethyl acetate?
The IUPAC name of [(2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methylsulfanylmethyl acetate (CID 134916452) is [(2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methylsulfanylmethyl acetate.
What is the SMILES notation for [(2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methylsulfanylmethyl acetate?
The canonical SMILES for [(2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methylsulfanylmethyl acetate is CO[C@H]1O[C@H](CSCOC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methylsulfanylmethyl acetate?
The InChIKey is SDFOKZBWEIXOQA-LJIZCISZSA-N. The full InChI is InChI=1S/C16H24O10S/c1-8(17)22-7-27-6-12-13(23-9(2)18)14(24-10(3)19)15(25-11(4)20)16(21-5)26-12/h12-16H,6-7H2,1-5H3/t12-,13-,14+,15-,16+/m1/s1.
What are the key properties of [(2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methylsulfanylmethyl acetate?
[(2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methylsulfanylmethyl acetate has a molecular weight of 408.43 g/mol, XLogP of 0.41, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methylsulfanylmethyl acetate is sourced from PubChem (CID 134916452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).