[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-ethylsulfanylpropoxy)oxan-2-yl]methyl acetate

C19H30O10S — CID 23584226

IUPAC[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-ethylsulfanylpropoxy)oxan-2-yl]methyl acetate
SMILESCCSCCCO[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C19H30O10S/c1-6-30-9-7-8-24-19-18(28-14(5)23)17(27-13(4)22)16(26-12(3)21)15(29-19)10-25-11(2)20/h15-19H,6-10H2,1-5H3/t15-,16+,17+,18-,19-/m1/s1
InChIKeyMQXFBAXLBUYEJO-ICBNADEASA-N
MW450.51 g/mol
LogP1.23
Rot. Bonds11

About [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-ethylsulfanylpropoxy)oxan-2-yl]methyl acetate

[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-ethylsulfanylpropoxy)oxan-2-yl]methyl acetate (PubChem CID 23584226) has the molecular formula C19H30O10S and a molecular weight of 450.51 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-ethylsulfanylpropoxy)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-ethylsulfanylpropoxy)oxan-2-yl]methyl acetate
PubChem CID23584226
Molecular FormulaC19H30O10S
Molecular Weight450.51 g/mol
Exact Mass450.16
IUPAC Name[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-ethylsulfanylpropoxy)oxan-2-yl]methyl acetate
SMILESCCSCCCO[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C19H30O10S/c1-6-30-9-7-8-24-19-18(28-14(5)23)17(27-13(4)22)16(26-12(3)21)15(29-19)10-25-11(2)20/h15-19H,6-10H2,1-5H3/t15-,16+,17+,18-,19-/m1/s1
InChIKeyMQXFBAXLBUYEJO-ICBNADEASA-N
XLogP1.23
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.51
LogP ≤ 51.23
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'}

Analyze [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-ethylsulfanylpropoxy)oxan-2-yl]methyl acetate with MolForge

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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
sodium 2-[[(2R,3R,4S,5S,6R)-6-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]butanoate
CID 90664043
sodium 2-[[(2R,3R,4S,5S,6R)-6-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]propanoate
CID 90664104
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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-ethylsulfanylpropoxy)oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-ethylsulfanylpropoxy)oxan-2-yl]methyl acetate (CID 23584226) is [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-ethylsulfanylpropoxy)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-ethylsulfanylpropoxy)oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-ethylsulfanylpropoxy)oxan-2-yl]methyl acetate is CCSCCCO[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-ethylsulfanylpropoxy)oxan-2-yl]methyl acetate?
The InChIKey is MQXFBAXLBUYEJO-ICBNADEASA-N. The full InChI is InChI=1S/C19H30O10S/c1-6-30-9-7-8-24-19-18(28-14(5)23)17(27-13(4)22)16(26-12(3)21)15(29-19)10-25-11(2)20/h15-19H,6-10H2,1-5H3/t15-,16+,17+,18-,19-/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-ethylsulfanylpropoxy)oxan-2-yl]methyl acetate?
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-ethylsulfanylpropoxy)oxan-2-yl]methyl acetate has a molecular weight of 450.51 g/mol, XLogP of 1.23, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-ethylsulfanylpropoxy)oxan-2-yl]methyl acetate is sourced from PubChem (CID 23584226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).