[4,6-diacetyloxy-2-(hydroxymethyl)-5-[(4-methoxyphenyl)methylideneamino]oxan-3-yl] acetate

C20H25NO9 — CID 133112847

IUPAC[4,6-diacetyloxy-2-(hydroxymethyl)-5-[(4-methoxyphenyl)methylideneamino]oxan-3-yl] acetate
SMILESCOc1ccc(/C=N/C2C(OC(C)=O)OC(CO)C(OC(C)=O)C2OC(C)=O)cc1
InChIInChI=1S/C20H25NO9/c1-11(23)27-18-16(10-22)30-20(29-13(3)25)17(19(18)28-12(2)24)21-9-14-5-7-15(26-4)8-6-14/h5-9,16-20,22H,10H2,1-4H3/b21-9+
InChIKeyKQCQTBWPJHUDFV-ZVBGSRNCSA-N
MW423.42 g/mol
LogP0.63
Rot. Bonds7

About [4,6-diacetyloxy-2-(hydroxymethyl)-5-[(4-methoxyphenyl)methylideneamino]oxan-3-yl] acetate

[4,6-diacetyloxy-2-(hydroxymethyl)-5-[(4-methoxyphenyl)methylideneamino]oxan-3-yl] acetate (PubChem CID 133112847) has the molecular formula C20H25NO9 and a molecular weight of 423.42 g/mol. Its IUPAC name is [4,6-diacetyloxy-2-(hydroxymethyl)-5-[(4-methoxyphenyl)methylideneamino]oxan-3-yl] acetate.

Molecular Properties

Compound Name[4,6-diacetyloxy-2-(hydroxymethyl)-5-[(4-methoxyphenyl)methylideneamino]oxan-3-yl] acetate
PubChem CID133112847
Molecular FormulaC20H25NO9
Molecular Weight423.42 g/mol
Exact Mass423.15
IUPAC Name[4,6-diacetyloxy-2-(hydroxymethyl)-5-[(4-methoxyphenyl)methylideneamino]oxan-3-yl] acetate
SMILESCOc1ccc(/C=N/C2C(OC(C)=O)OC(CO)C(OC(C)=O)C2OC(C)=O)cc1
InChIInChI=1S/C20H25NO9/c1-11(23)27-18-16(10-22)30-20(29-13(3)25)17(19(18)28-12(2)24)21-9-14-5-7-15(26-4)8-6-14/h5-9,16-20,22H,10H2,1-4H3/b21-9+
InChIKeyKQCQTBWPJHUDFV-ZVBGSRNCSA-N
XLogP0.63
TPSA129.95 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.42
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(3S,5S,6S)-3,4,6-triacetyloxy-5-[(4-methoxyphenyl)methylideneamino]oxan-2-yl]methyl acetate
CID 45039720
[(2R,3R,4S,5S,6R)-4,6-diacetyloxy-5-[(4-methoxyphenyl)methylideneamino]-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate
CID 98298103
[(2S,3R,4S,5S,6R)-4,6-diacetyloxy-5-[(4-methoxyphenyl)methylideneamino]-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate
CID 98298104
[(2R,3S,4R,5R)-3,4,6-triacetyloxy-5-[(4-iodophenyl)methylideneamino]oxan-2-yl]methyl acetate
CID 58595002
[3,4,6-triacetyloxy-5-[(4-acetyloxy-3-methoxyphenyl)methylideneamino]oxan-2-yl]methyl acetate
CID 56690549
[(2R,3R,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-4-yl] acetate
CID 56833992
[(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-[(2-hydroxyphenyl)methylideneamino]oxan-2-yl]methyl acetate
CID 136867113
[(2R,3R,4S,5R)-4,5,6-triacetyloxy-2-(hydroxymethyl)oxan-3-yl] acetate
CID 10948022
[(2R,3R,4S,5S,6R)-4,5,6-triacetyloxy-2-(hydroxymethyl)oxan-3-yl] acetate
CID 11013486
[(2R,3S,5R,6S)-4,5,6-triacetyloxy-2-(hydroxymethyl)oxan-3-yl] acetate
CID 168814836
[(3R,4R,6S)-4-acetyloxy-3-[(2S,4R,5R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(4-methoxyphenyl)methylideneamino]oxan-2-yl]oxy-5-[(4-methoxyphenyl)methylideneamino]-6-[(3R,4R)-1,2,4,6-tetraacetyloxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-3-yl]oxyoxan-2-yl]methyl acetate
CID 58693645
[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] acetate
CID 10914184

Frequently Asked Questions

What is the IUPAC name of [4,6-diacetyloxy-2-(hydroxymethyl)-5-[(4-methoxyphenyl)methylideneamino]oxan-3-yl] acetate?
The IUPAC name of [4,6-diacetyloxy-2-(hydroxymethyl)-5-[(4-methoxyphenyl)methylideneamino]oxan-3-yl] acetate (CID 133112847) is [4,6-diacetyloxy-2-(hydroxymethyl)-5-[(4-methoxyphenyl)methylideneamino]oxan-3-yl] acetate.
What is the SMILES notation for [4,6-diacetyloxy-2-(hydroxymethyl)-5-[(4-methoxyphenyl)methylideneamino]oxan-3-yl] acetate?
The canonical SMILES for [4,6-diacetyloxy-2-(hydroxymethyl)-5-[(4-methoxyphenyl)methylideneamino]oxan-3-yl] acetate is COc1ccc(/C=N/C2C(OC(C)=O)OC(CO)C(OC(C)=O)C2OC(C)=O)cc1.
What is the InChIKey of [4,6-diacetyloxy-2-(hydroxymethyl)-5-[(4-methoxyphenyl)methylideneamino]oxan-3-yl] acetate?
The InChIKey is KQCQTBWPJHUDFV-ZVBGSRNCSA-N. The full InChI is InChI=1S/C20H25NO9/c1-11(23)27-18-16(10-22)30-20(29-13(3)25)17(19(18)28-12(2)24)21-9-14-5-7-15(26-4)8-6-14/h5-9,16-20,22H,10H2,1-4H3/b21-9+.
What are the key properties of [4,6-diacetyloxy-2-(hydroxymethyl)-5-[(4-methoxyphenyl)methylideneamino]oxan-3-yl] acetate?
[4,6-diacetyloxy-2-(hydroxymethyl)-5-[(4-methoxyphenyl)methylideneamino]oxan-3-yl] acetate has a molecular weight of 423.42 g/mol, XLogP of 0.63, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4,6-diacetyloxy-2-(hydroxymethyl)-5-[(4-methoxyphenyl)methylideneamino]oxan-3-yl] acetate is sourced from PubChem (CID 133112847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).