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

C21H25NO9 — CID 11351041

IUPAC[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-benzylideneamino]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](/N=C/c2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C21H25NO9/c1-12(23)27-11-17-18(28-13(2)24)19(29-14(3)25)20(30-15(4)26)21(31-17)22-10-16-8-6-5-7-9-16/h5-10,17-21H,11H2,1-4H3/b22-10+/t17-,18+,19+,20-,21-/m1/s1
InChIKeyYXBOQWLRVBQNBQ-VZEAQAALSA-N
MW435.43 g/mol
LogP1.19
Rot. Bonds7

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

[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-benzylideneamino]oxan-2-yl]methyl acetate (PubChem CID 11351041) has the molecular formula C21H25NO9 and a molecular weight of 435.43 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-benzylideneamino]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-benzylideneamino]oxan-2-yl]methyl acetate
PubChem CID11351041
Molecular FormulaC21H25NO9
Molecular Weight435.43 g/mol
Exact Mass435.15
IUPAC Name[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-benzylideneamino]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](/N=C/c2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C21H25NO9/c1-12(23)27-11-17-18(28-13(2)24)19(29-14(3)25)20(30-15(4)26)21(31-17)22-10-16-8-6-5-7-9-16/h5-10,17-21H,11H2,1-4H3/b22-10+/t17-,18+,19+,20-,21-/m1/s1
InChIKeyYXBOQWLRVBQNBQ-VZEAQAALSA-N
XLogP1.19
TPSA126.79 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.43
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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

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Related Compounds

[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-phenyloxan-2-yl]methyl acetate
CID 14237836
[(2R,3S,4R,5S)-3,4-diacetyloxy-5-[(E)-2-phenylethenyl]oxolan-2-yl]methyl acetate
CID 101378195
[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] (E)-3-phenylprop-2-enoate
CID 122219992
ethyl (Z)-3-phenyl-2-[(2S,3R,4S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyprop-2-enoate
CID 137395312
[(2R,3S,4R,5R)-3,4,6-triacetyloxy-5-[(4-iodophenyl)methylideneamino]oxan-2-yl]methyl acetate
CID 58595002
[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 118601719
[(3S,5S,6S)-3,4,6-triacetyloxy-5-[(4-methoxyphenyl)methylideneamino]oxan-2-yl]methyl acetate
CID 45039720
[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] benzoate
CID 12900809
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(phenylsulfanylmethyl)oxan-2-yl]methyl acetate
CID 122377810
[(2S,3R,4S,5R)-3,4-diacetyloxy-5-phenylselanyloxolan-2-yl]methyl acetate
CID 10693172
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
CID 58705078
CID 58705078

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-benzylideneamino]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-benzylideneamino]oxan-2-yl]methyl acetate (CID 11351041) is [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-benzylideneamino]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-benzylideneamino]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-benzylideneamino]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](/N=C/c2ccccc2)[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-[(E)-benzylideneamino]oxan-2-yl]methyl acetate?
The InChIKey is YXBOQWLRVBQNBQ-VZEAQAALSA-N. The full InChI is InChI=1S/C21H25NO9/c1-12(23)27-11-17-18(28-13(2)24)19(29-14(3)25)20(30-15(4)26)21(31-17)22-10-16-8-6-5-7-9-16/h5-10,17-21H,11H2,1-4H3/b22-10+/t17-,18+,19+,20-,21-/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-benzylideneamino]oxan-2-yl]methyl acetate?
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-benzylideneamino]oxan-2-yl]methyl acetate has a molecular weight of 435.43 g/mol, XLogP of 1.19, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-benzylideneamino]oxan-2-yl]methyl acetate is sourced from PubChem (CID 11351041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).