[(2S,3S,4S,5R,6S)-3,5-diacetyloxy-2-[acetyloxy(methylsulfanyl)methyl]-6-methoxyoxan-4-yl] acetate

C16H24O10S — CID 134916451

IUPAC[(2S,3S,4S,5R,6S)-3,5-diacetyloxy-2-[acetyloxy(methylsulfanyl)methyl]-6-methoxyoxan-4-yl] acetate
SMILESCO[C@H]1O[C@H](C(OC(C)=O)SC)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C16H24O10S/c1-7(17)22-11-12(23-8(2)18)14(16(27-6)25-10(4)20)26-15(21-5)13(11)24-9(3)19/h11-16H,1-6H3/t11-,12-,13+,14-,15-,16?/m0/s1
InChIKeyNJSSKOGXHHTXMM-UYCJLYLSSA-N
MW408.43 g/mol
LogP0.41
Rot. Bonds7

About [(2S,3S,4S,5R,6S)-3,5-diacetyloxy-2-[acetyloxy(methylsulfanyl)methyl]-6-methoxyoxan-4-yl] acetate

[(2S,3S,4S,5R,6S)-3,5-diacetyloxy-2-[acetyloxy(methylsulfanyl)methyl]-6-methoxyoxan-4-yl] acetate (PubChem CID 134916451) has the molecular formula C16H24O10S and a molecular weight of 408.43 g/mol. Its IUPAC name is [(2S,3S,4S,5R,6S)-3,5-diacetyloxy-2-[acetyloxy(methylsulfanyl)methyl]-6-methoxyoxan-4-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4S,5R,6S)-3,5-diacetyloxy-2-[acetyloxy(methylsulfanyl)methyl]-6-methoxyoxan-4-yl] acetate
PubChem CID134916451
Molecular FormulaC16H24O10S
Molecular Weight408.43 g/mol
Exact Mass408.11
IUPAC Name[(2S,3S,4S,5R,6S)-3,5-diacetyloxy-2-[acetyloxy(methylsulfanyl)methyl]-6-methoxyoxan-4-yl] acetate
SMILESCO[C@H]1O[C@H](C(OC(C)=O)SC)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C16H24O10S/c1-7(17)22-11-12(23-8(2)18)14(16(27-6)25-10(4)20)26-15(21-5)13(11)24-9(3)19/h11-16H,1-6H3/t11-,12-,13+,14-,15-,16?/m0/s1
InChIKeyNJSSKOGXHHTXMM-UYCJLYLSSA-N
XLogP0.41
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(2S,3S,4S,5R,6S)-3,5-diacetyloxy-2-[acetyloxy(methylsulfanyl)methyl]-6-methoxyoxan-4-yl] acetate with MolForge

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Related Compounds

[4-acetyloxy-2-(1-acetyloxyethyl)-5-methoxyoxolan-3-yl] acetate
CID 575602
[(2S)-2-acetyloxy-2-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]ethyl] acetate
CID 14216846
[(2R)-2-acetyloxy-2-[(2S,3S,4R)-3,4-diacetyloxy-5-methoxyoxolan-2-yl]ethyl] acetate
CID 22212978
[(3S,5R,6R)-3,5-diacetyloxy-2,6-dimethoxyoxan-4-yl] acetate
CID 134937092
[(2R,3S,4S,5R,6S)-4,5-diacetyloxy-6-methoxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[(1R)-1-acetyloxyethyl]oxan-2-yl]oxymethyl]oxan-3-yl] acetate
CID 10652004
[(3S,4R,5R,6S)-2,3,5-triacetyloxy-6-[(1S)-1-acetyloxyethyl]oxan-4-yl] acetate
CID 173075340
[6-(1,2-dimethoxyethyl)-2,4,5-trimethoxyoxan-3-yl] acetate
CID 568173
[(2R)-2-[(2R,3S,4S,5R)-5-acetyloxy-3,4,6-trimethoxyoxan-2-yl]-2-methoxyethyl] acetate
CID 22214456
[2-(5-acetyloxy-3,4,6-trimethoxyoxan-2-yl)-2-methoxyethyl] acetate
CID 554589
[(2R)-2-acetyloxy-2-[(2S,3S,4R)-3,4,5-triacetyloxyoxolan-2-yl]ethyl] acetate
CID 11954776
[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] acetate
CID 10914184
(4,5-diacetyloxy-2-ethyl-6-methoxyoxan-3-yl) acetate
CID 54172413

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5R,6S)-3,5-diacetyloxy-2-[acetyloxy(methylsulfanyl)methyl]-6-methoxyoxan-4-yl] acetate?
The IUPAC name of [(2S,3S,4S,5R,6S)-3,5-diacetyloxy-2-[acetyloxy(methylsulfanyl)methyl]-6-methoxyoxan-4-yl] acetate (CID 134916451) is [(2S,3S,4S,5R,6S)-3,5-diacetyloxy-2-[acetyloxy(methylsulfanyl)methyl]-6-methoxyoxan-4-yl] acetate.
What is the SMILES notation for [(2S,3S,4S,5R,6S)-3,5-diacetyloxy-2-[acetyloxy(methylsulfanyl)methyl]-6-methoxyoxan-4-yl] acetate?
The canonical SMILES for [(2S,3S,4S,5R,6S)-3,5-diacetyloxy-2-[acetyloxy(methylsulfanyl)methyl]-6-methoxyoxan-4-yl] acetate is CO[C@H]1O[C@H](C(OC(C)=O)SC)[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)-3,5-diacetyloxy-2-[acetyloxy(methylsulfanyl)methyl]-6-methoxyoxan-4-yl] acetate?
The InChIKey is NJSSKOGXHHTXMM-UYCJLYLSSA-N. The full InChI is InChI=1S/C16H24O10S/c1-7(17)22-11-12(23-8(2)18)14(16(27-6)25-10(4)20)26-15(21-5)13(11)24-9(3)19/h11-16H,1-6H3/t11-,12-,13+,14-,15-,16?/m0/s1.
What are the key properties of [(2S,3S,4S,5R,6S)-3,5-diacetyloxy-2-[acetyloxy(methylsulfanyl)methyl]-6-methoxyoxan-4-yl] acetate?
[(2S,3S,4S,5R,6S)-3,5-diacetyloxy-2-[acetyloxy(methylsulfanyl)methyl]-6-methoxyoxan-4-yl] acetate has a molecular weight of 408.43 g/mol, XLogP of 0.41, 7 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)-3,5-diacetyloxy-2-[acetyloxy(methylsulfanyl)methyl]-6-methoxyoxan-4-yl] acetate is sourced from PubChem (CID 134916451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).