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

C22H26N2O10 — CID 177469953

IUPAC[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[(E)-(benzoylhydrazinylidene)methyl]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](/C=N/NC(=O)c2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C22H26N2O10/c1-12(25)30-11-18-20(32-14(3)27)21(33-15(4)28)19(31-13(2)26)17(34-18)10-23-24-22(29)16-8-6-5-7-9-16/h5-10,17-21H,11H2,1-4H3,(H,24,29)/b23-10+/t17-,18+,19-,20-,21+/m0/s1
InChIKeyDUWWJMSCNYRZPD-FGVIECIBSA-N
MW478.45 g/mol
LogP0.53
Rot. Bonds8

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

[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[(E)-(benzoylhydrazinylidene)methyl]oxan-2-yl]methyl acetate (PubChem CID 177469953) has the molecular formula C22H26N2O10 and a molecular weight of 478.45 g/mol. Its IUPAC name is [(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[(E)-(benzoylhydrazinylidene)methyl]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[(E)-(benzoylhydrazinylidene)methyl]oxan-2-yl]methyl acetate
PubChem CID177469953
Molecular FormulaC22H26N2O10
Molecular Weight478.45 g/mol
Exact Mass478.16
IUPAC Name[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[(E)-(benzoylhydrazinylidene)methyl]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](/C=N/NC(=O)c2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C22H26N2O10/c1-12(25)30-11-18-20(32-14(3)27)21(33-15(4)28)19(31-13(2)26)17(34-18)10-23-24-22(29)16-8-6-5-7-9-16/h5-10,17-21H,11H2,1-4H3,(H,24,29)/b23-10+/t17-,18+,19-,20-,21+/m0/s1
InChIKeyDUWWJMSCNYRZPD-FGVIECIBSA-N
XLogP0.53
TPSA155.89 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.45
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-[(2S,3S,4R,5S)-2,3,4,5,6-pentahydroxyhexylidene]amino]benzamide
CID 145985186
N-[(E)-2,3,4,5,6-pentahydroxyhexylideneamino]benzamide
CID 5381368
d-Glucose benzoyl-hydrazone
CID 129720602
diethyl 2-[(3E)-3-(benzoylhydrazinylidene)propyl]-2-prop-2-enylpropanedioate
CID 164674368
4-methyl-N-[(E)-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylideneamino]benzamide
CID 176433256
N-[(Z)-2,3,4,5,6-pentahydroxyhexylideneamino]benzamide
CID 6165995
Cyclohexyl 2-(benzoylhydrazinylidene)acetate
CID 68541618
3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-[(2S,3R,4R,5R)-2,3,4,5-tetrahydroxy-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylidene]amino]benzamide
CID 88862183
3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylidene]amino]benzamide
CID 88862187
3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-[(2S,3R,4S,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylidene]amino]benzamide
CID 118474384
N-(2,3,4,5,6-pentahydroxyhexylideneamino)benzamide
CID 272225
N-[[2,3,5,6-tetrahydroxy-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]hexylidene]amino]benzamide
CID 4671007

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[(E)-(benzoylhydrazinylidene)methyl]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[(E)-(benzoylhydrazinylidene)methyl]oxan-2-yl]methyl acetate (CID 177469953) is [(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[(E)-(benzoylhydrazinylidene)methyl]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[(E)-(benzoylhydrazinylidene)methyl]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[(E)-(benzoylhydrazinylidene)methyl]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](/C=N/NC(=O)c2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[(E)-(benzoylhydrazinylidene)methyl]oxan-2-yl]methyl acetate?
The InChIKey is DUWWJMSCNYRZPD-FGVIECIBSA-N. The full InChI is InChI=1S/C22H26N2O10/c1-12(25)30-11-18-20(32-14(3)27)21(33-15(4)28)19(31-13(2)26)17(34-18)10-23-24-22(29)16-8-6-5-7-9-16/h5-10,17-21H,11H2,1-4H3,(H,24,29)/b23-10+/t17-,18+,19-,20-,21+/m0/s1.
What are the key properties of [(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[(E)-(benzoylhydrazinylidene)methyl]oxan-2-yl]methyl acetate?
[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[(E)-(benzoylhydrazinylidene)methyl]oxan-2-yl]methyl acetate has a molecular weight of 478.45 g/mol, XLogP of 0.53, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[(E)-(benzoylhydrazinylidene)methyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 177469953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).