[(3S,4R,5R,6S)-2,3,5-triacetyloxy-6-[(1S)-1-acetyloxyethyl]oxan-4-yl] acetate

C17H24O11 — CID 173075340

IUPAC[(3S,4R,5R,6S)-2,3,5-triacetyloxy-6-[(1S)-1-acetyloxyethyl]oxan-4-yl] acetate
SMILESCC(=O)OC1O[C@@H]([C@H](C)OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C17H24O11/c1-7(23-8(2)18)13-14(24-9(3)19)15(25-10(4)20)16(26-11(5)21)17(28-13)27-12(6)22/h7,13-17H,1-6H3/t7-,13-,14+,15+,16-,17?/m0/s1
InChIKeyHSAOGBVVFAYIJV-PHOOPXQVSA-N
MW404.37 g/mol
LogP0.02
Rot. Bonds6

About [(3S,4R,5R,6S)-2,3,5-triacetyloxy-6-[(1S)-1-acetyloxyethyl]oxan-4-yl] acetate

[(3S,4R,5R,6S)-2,3,5-triacetyloxy-6-[(1S)-1-acetyloxyethyl]oxan-4-yl] acetate (PubChem CID 173075340) has the molecular formula C17H24O11 and a molecular weight of 404.37 g/mol. Its IUPAC name is [(3S,4R,5R,6S)-2,3,5-triacetyloxy-6-[(1S)-1-acetyloxyethyl]oxan-4-yl] acetate.

Molecular Properties

Compound Name[(3S,4R,5R,6S)-2,3,5-triacetyloxy-6-[(1S)-1-acetyloxyethyl]oxan-4-yl] acetate
PubChem CID173075340
Molecular FormulaC17H24O11
Molecular Weight404.37 g/mol
Exact Mass404.13
IUPAC Name[(3S,4R,5R,6S)-2,3,5-triacetyloxy-6-[(1S)-1-acetyloxyethyl]oxan-4-yl] acetate
SMILESCC(=O)OC1O[C@@H]([C@H](C)OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C17H24O11/c1-7(23-8(2)18)13-14(24-9(3)19)15(25-10(4)20)16(26-11(5)21)17(28-13)27-12(6)22/h7,13-17H,1-6H3/t7-,13-,14+,15+,16-,17?/m0/s1
InChIKeyHSAOGBVVFAYIJV-PHOOPXQVSA-N
XLogP0.02
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.37
LogP ≤ 50.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(3S,4R,5R,6S)-2,3,5-triacetyloxy-6-[(1S)-1-acetyloxyethyl]oxan-4-yl] acetate with MolForge

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Related Compounds

[4-acetyloxy-2-(1-acetyloxyethyl)-5-methoxyoxolan-3-yl] acetate
CID 575602
[(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
[(2S,5S)-2,3,5,6-tetraacetyloxyoxan-4-yl] acetate
CID 134940268
[4,5-diacetyloxy-2-(1-acetyloxy-2-amino-2-oxoethyl)oxolan-3-yl] acetate
CID 539106
[(2R)-2-acetyloxy-2-[(2S,3S,4R)-3,4,5-triacetyloxyoxolan-2-yl]ethyl] acetate
CID 11954776
[3,5-diacetyloxy-2-(1-acetyloxyethyl)-6-(4-bromo-2-chlorophenoxy)oxan-4-yl] acetate
CID 123668070
[2-fluoro-2-[(2S,3S,4S,5S)-3,4,5,6-tetraacetyloxyoxan-2-yl]ethyl] acetate
CID 155091138
[(2R,3R,4S,5S)-4-acetyloxy-2,5-di(propan-2-yl)oxolan-3-yl] acetate
CID 164775782
[(2S,3R,4S)-2-[(1R)-1-acetyloxyethyl]-4-methoxyoxolan-3-yl] acetate
CID 6428079
[(2S,3S,4S,5R,6S)-3,5-diacetyloxy-2-[acetyloxy(methylsulfanyl)methyl]-6-methoxyoxan-4-yl] acetate
CID 134916451
[(2R,3S,4R,5R,6R)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 70005151
[(2S,4S,5S,6S)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 44629963

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,5R,6S)-2,3,5-triacetyloxy-6-[(1S)-1-acetyloxyethyl]oxan-4-yl] acetate?
The IUPAC name of [(3S,4R,5R,6S)-2,3,5-triacetyloxy-6-[(1S)-1-acetyloxyethyl]oxan-4-yl] acetate (CID 173075340) is [(3S,4R,5R,6S)-2,3,5-triacetyloxy-6-[(1S)-1-acetyloxyethyl]oxan-4-yl] acetate.
What is the SMILES notation for [(3S,4R,5R,6S)-2,3,5-triacetyloxy-6-[(1S)-1-acetyloxyethyl]oxan-4-yl] acetate?
The canonical SMILES for [(3S,4R,5R,6S)-2,3,5-triacetyloxy-6-[(1S)-1-acetyloxyethyl]oxan-4-yl] acetate is CC(=O)OC1O[C@@H]([C@H](C)OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(3S,4R,5R,6S)-2,3,5-triacetyloxy-6-[(1S)-1-acetyloxyethyl]oxan-4-yl] acetate?
The InChIKey is HSAOGBVVFAYIJV-PHOOPXQVSA-N. The full InChI is InChI=1S/C17H24O11/c1-7(23-8(2)18)13-14(24-9(3)19)15(25-10(4)20)16(26-11(5)21)17(28-13)27-12(6)22/h7,13-17H,1-6H3/t7-,13-,14+,15+,16-,17?/m0/s1.
What are the key properties of [(3S,4R,5R,6S)-2,3,5-triacetyloxy-6-[(1S)-1-acetyloxyethyl]oxan-4-yl] acetate?
[(3S,4R,5R,6S)-2,3,5-triacetyloxy-6-[(1S)-1-acetyloxyethyl]oxan-4-yl] acetate has a molecular weight of 404.37 g/mol, XLogP of 0.02, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,5R,6S)-2,3,5-triacetyloxy-6-[(1S)-1-acetyloxyethyl]oxan-4-yl] acetate is sourced from PubChem (CID 173075340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).