[(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-2-[[(2S)-5-oxo-2H-pyran-2-yl]oxymethyl]oxan-3-yl] acetate

C19H24O12 — CID 101257365

IUPAC[(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-2-[[(2S)-5-oxo-2H-pyran-2-yl]oxymethyl]oxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1O[C@H](CO[C@@H]2C=CC(=O)CO2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C19H24O12/c1-9(20)27-16-14(8-26-15-6-5-13(24)7-25-15)31-19(30-12(4)23)18(29-11(3)22)17(16)28-10(2)21/h5-6,14-19H,7-8H2,1-4H3/t14-,15-,16-,17+,18-,19-/m1/s1
InChIKeyOXEKXILUMVSWON-WVXCVLBUSA-N
MW444.39 g/mol
LogP-0.43
Rot. Bonds7

About [(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-2-[[(2S)-5-oxo-2H-pyran-2-yl]oxymethyl]oxan-3-yl] acetate

[(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-2-[[(2S)-5-oxo-2H-pyran-2-yl]oxymethyl]oxan-3-yl] acetate (PubChem CID 101257365) has the molecular formula C19H24O12 and a molecular weight of 444.39 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-2-[[(2S)-5-oxo-2H-pyran-2-yl]oxymethyl]oxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-2-[[(2S)-5-oxo-2H-pyran-2-yl]oxymethyl]oxan-3-yl] acetate
PubChem CID101257365
Molecular FormulaC19H24O12
Molecular Weight444.39 g/mol
Exact Mass444.13
IUPAC Name[(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-2-[[(2S)-5-oxo-2H-pyran-2-yl]oxymethyl]oxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1O[C@H](CO[C@@H]2C=CC(=O)CO2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C19H24O12/c1-9(20)27-16-14(8-26-15-6-5-13(24)7-25-15)31-19(30-12(4)23)18(29-11(3)22)17(16)28-10(2)21/h5-6,14-19H,7-8H2,1-4H3/t14-,15-,16-,17+,18-,19-/m1/s1
InChIKeyOXEKXILUMVSWON-WVXCVLBUSA-N
XLogP-0.43
TPSA149.96 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.39
LogP ≤ 5-0.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-2-[[(2S)-5-oxo-2H-pyran-2-yl]oxymethyl]oxan-3-yl] acetate with MolForge

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Related Compounds

[(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-3-[[(2R)-5-oxo-2H-pyran-2-yl]oxy]oxan-2-yl]methyl acetate
CID 101257367
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[[(2R,3R,4R,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 162998935
[(2R,3S,4S,5R,6S)-4,5-diacetyloxy-2-(hydroxymethyl)-6-[[(2R,3R,4S,5R,6R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methoxy]oxan-3-yl] acetate
CID 54088551
[(3R,4R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 121321079
[(3R,5R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 66625316
[(3S,4R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 59256922
[(3S,4S,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 53487899
[(2R,3R,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 2724702
[(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-2-(methoxymethyl)oxan-3-yl] acetate
CID 91751777
[(2S,3R,4R,5S)-4,5,6-triacetyloxy-2-(methoxymethyl)oxan-3-yl] acetate
CID 131709256
[(3S,6R)-4,5-diacetyloxy-2-methyl-6-[[(3R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methoxy]oxan-3-yl] acetate
CID 133126447
[4,5,6-triacetyloxy-2-(chloromethyl)oxan-3-yl] acetate
CID 575606

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-2-[[(2S)-5-oxo-2H-pyran-2-yl]oxymethyl]oxan-3-yl] acetate?
The IUPAC name of [(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-2-[[(2S)-5-oxo-2H-pyran-2-yl]oxymethyl]oxan-3-yl] acetate (CID 101257365) is [(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-2-[[(2S)-5-oxo-2H-pyran-2-yl]oxymethyl]oxan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-2-[[(2S)-5-oxo-2H-pyran-2-yl]oxymethyl]oxan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-2-[[(2S)-5-oxo-2H-pyran-2-yl]oxymethyl]oxan-3-yl] acetate is CC(=O)O[C@@H]1O[C@H](CO[C@@H]2C=CC(=O)CO2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-2-[[(2S)-5-oxo-2H-pyran-2-yl]oxymethyl]oxan-3-yl] acetate?
The InChIKey is OXEKXILUMVSWON-WVXCVLBUSA-N. The full InChI is InChI=1S/C19H24O12/c1-9(20)27-16-14(8-26-15-6-5-13(24)7-25-15)31-19(30-12(4)23)18(29-11(3)22)17(16)28-10(2)21/h5-6,14-19H,7-8H2,1-4H3/t14-,15-,16-,17+,18-,19-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-2-[[(2S)-5-oxo-2H-pyran-2-yl]oxymethyl]oxan-3-yl] acetate?
[(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-2-[[(2S)-5-oxo-2H-pyran-2-yl]oxymethyl]oxan-3-yl] acetate has a molecular weight of 444.39 g/mol, XLogP of -0.43, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-2-[[(2S)-5-oxo-2H-pyran-2-yl]oxymethyl]oxan-3-yl] acetate is sourced from PubChem (CID 101257365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).