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

C21H34O10S — CID 23583629

IUPAC[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-butylsulfanylpropoxy)oxan-2-yl]methyl acetate
SMILESCCCCSCCCO[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/C21H34O10S/c1-6-7-10-32-11-8-9-26-21-20(30-16(5)25)19(29-15(4)24)18(28-14(3)23)17(31-21)12-27-13(2)22/h17-21H,6-12H2,1-5H3/t17-,18+,19+,20-,21-/m1/s1
InChIKeyXZKOJZOFZLRRLD-XDWAVFMPSA-N
MW478.56 g/mol
LogP2.01
Rot. Bonds13

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

[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-butylsulfanylpropoxy)oxan-2-yl]methyl acetate (PubChem CID 23583629) has the molecular formula C21H34O10S and a molecular weight of 478.56 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-butylsulfanylpropoxy)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-butylsulfanylpropoxy)oxan-2-yl]methyl acetate
PubChem CID23583629
Molecular FormulaC21H34O10S
Molecular Weight478.56 g/mol
Exact Mass478.19
IUPAC Name[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-butylsulfanylpropoxy)oxan-2-yl]methyl acetate
SMILESCCCCSCCCO[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/C21H34O10S/c1-6-7-10-32-11-8-9-26-21-20(30-16(5)25)19(29-15(4)24)18(28-14(3)23)17(31-21)12-27-13(2)22/h17-21H,6-12H2,1-5H3/t17-,18+,19+,20-,21-/m1/s1
InChIKeyXZKOJZOFZLRRLD-XDWAVFMPSA-N
XLogP2.01
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.56
LogP ≤ 52.01
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-butylsulfanylpropoxy)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
3-[3-[[(2R,3R,4S,5R,6R)-3,4,5,6-tetrakis[3-(2-carboxyethylsulfanyl)propoxy]tetrahydropyran-2-yl]methoxy]propylsulfanyl]propanoic acid
CID 16077677
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
octasodium;2-[3-[[(2R,3R,4R,5R,6S)-3,4,5-tris[3-(1,2-dicarboxylatoethylsulfanyl)propoxy]-6-methoxyoxan-2-yl]methoxy]propylsulfanyl]butanedioate
CID 73349886
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]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-butylsulfanylpropoxy)oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-butylsulfanylpropoxy)oxan-2-yl]methyl acetate (CID 23583629) is [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-butylsulfanylpropoxy)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-butylsulfanylpropoxy)oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-butylsulfanylpropoxy)oxan-2-yl]methyl acetate is CCCCSCCCO[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-butylsulfanylpropoxy)oxan-2-yl]methyl acetate?
The InChIKey is XZKOJZOFZLRRLD-XDWAVFMPSA-N. The full InChI is InChI=1S/C21H34O10S/c1-6-7-10-32-11-8-9-26-21-20(30-16(5)25)19(29-15(4)24)18(28-14(3)23)17(31-21)12-27-13(2)22/h17-21H,6-12H2,1-5H3/t17-,18+,19+,20-,21-/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-butylsulfanylpropoxy)oxan-2-yl]methyl acetate?
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-butylsulfanylpropoxy)oxan-2-yl]methyl acetate has a molecular weight of 478.56 g/mol, XLogP of 2.01, 13 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-butylsulfanylpropoxy)oxan-2-yl]methyl acetate is sourced from PubChem (CID 23583629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).