[(3S,5S,6S)-3,4,6-triacetyloxy-5-[(4-methoxyphenyl)methylideneamino]oxan-2-yl]methyl acetate

C22H27NO10 — CID 45039720

IUPAC[(3S,5S,6S)-3,4,6-triacetyloxy-5-[(4-methoxyphenyl)methylideneamino]oxan-2-yl]methyl acetate
SMILESCOc1ccc(/C=N/[C@H]2C(OC(C)=O)[C@H](OC(C)=O)C(COC(C)=O)O[C@H]2OC(C)=O)cc1
InChIInChI=1S/C22H27NO10/c1-12(24)29-11-18-20(30-13(2)25)21(31-14(3)26)19(22(33-18)32-15(4)27)23-10-16-6-8-17(28-5)9-7-16/h6-10,18-22H,11H2,1-5H3/b23-10+/t18?,19-,20+,21?,22+/m0/s1
InChIKeyBPVDJXUNJWJXMH-MSXVSGGESA-N
MW465.46 g/mol
LogP1.20
Rot. Bonds8

About [(3S,5S,6S)-3,4,6-triacetyloxy-5-[(4-methoxyphenyl)methylideneamino]oxan-2-yl]methyl acetate

[(3S,5S,6S)-3,4,6-triacetyloxy-5-[(4-methoxyphenyl)methylideneamino]oxan-2-yl]methyl acetate (PubChem CID 45039720) has the molecular formula C22H27NO10 and a molecular weight of 465.46 g/mol. Its IUPAC name is [(3S,5S,6S)-3,4,6-triacetyloxy-5-[(4-methoxyphenyl)methylideneamino]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3S,5S,6S)-3,4,6-triacetyloxy-5-[(4-methoxyphenyl)methylideneamino]oxan-2-yl]methyl acetate
PubChem CID45039720
Molecular FormulaC22H27NO10
Molecular Weight465.46 g/mol
Exact Mass465.16
IUPAC Name[(3S,5S,6S)-3,4,6-triacetyloxy-5-[(4-methoxyphenyl)methylideneamino]oxan-2-yl]methyl acetate
SMILESCOc1ccc(/C=N/[C@H]2C(OC(C)=O)[C@H](OC(C)=O)C(COC(C)=O)O[C@H]2OC(C)=O)cc1
InChIInChI=1S/C22H27NO10/c1-12(24)29-11-18-20(30-13(2)25)21(31-14(3)26)19(22(33-18)32-15(4)27)23-10-16-6-8-17(28-5)9-7-16/h6-10,18-22H,11H2,1-5H3/b23-10+/t18?,19-,20+,21?,22+/m0/s1
InChIKeyBPVDJXUNJWJXMH-MSXVSGGESA-N
XLogP1.20
TPSA136.02 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.46
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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

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Related Compounds

[4,6-diacetyloxy-2-(hydroxymethyl)-5-[(4-methoxyphenyl)methylideneamino]oxan-3-yl] acetate
CID 133112847
[(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
[(2S,3R,4S,5S,6R)-4,6-diacetyloxy-5-[(4-methoxyphenyl)methylideneamino]-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate
CID 98298104
[(2R,3R,4S,5S,6R)-4,6-diacetyloxy-5-[(4-methoxyphenyl)methylideneamino]-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate
CID 98298103
[(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-[(2-hydroxyphenyl)methylideneamino]oxan-2-yl]methyl acetate
CID 136867113
[(3S,6S)-3,4,5-triacetyloxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 144836714
[(2R,3R,4S,5R)-3,5-diacetyloxy-4-methoxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 146660885
[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-(4-methoxyphenoxy)-5-methyloxan-2-yl]methyl acetate
CID 59576451
[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 4-methoxybenzoate
CID 122219984
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-formylphenoxy)oxan-2-yl]methyl acetate
CID 10366586
[(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

Frequently Asked Questions

What is the IUPAC name of [(3S,5S,6S)-3,4,6-triacetyloxy-5-[(4-methoxyphenyl)methylideneamino]oxan-2-yl]methyl acetate?
The IUPAC name of [(3S,5S,6S)-3,4,6-triacetyloxy-5-[(4-methoxyphenyl)methylideneamino]oxan-2-yl]methyl acetate (CID 45039720) is [(3S,5S,6S)-3,4,6-triacetyloxy-5-[(4-methoxyphenyl)methylideneamino]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(3S,5S,6S)-3,4,6-triacetyloxy-5-[(4-methoxyphenyl)methylideneamino]oxan-2-yl]methyl acetate?
The canonical SMILES for [(3S,5S,6S)-3,4,6-triacetyloxy-5-[(4-methoxyphenyl)methylideneamino]oxan-2-yl]methyl acetate is COc1ccc(/C=N/[C@H]2C(OC(C)=O)[C@H](OC(C)=O)C(COC(C)=O)O[C@H]2OC(C)=O)cc1.
What is the InChIKey of [(3S,5S,6S)-3,4,6-triacetyloxy-5-[(4-methoxyphenyl)methylideneamino]oxan-2-yl]methyl acetate?
The InChIKey is BPVDJXUNJWJXMH-MSXVSGGESA-N. The full InChI is InChI=1S/C22H27NO10/c1-12(24)29-11-18-20(30-13(2)25)21(31-14(3)26)19(22(33-18)32-15(4)27)23-10-16-6-8-17(28-5)9-7-16/h6-10,18-22H,11H2,1-5H3/b23-10+/t18?,19-,20+,21?,22+/m0/s1.
What are the key properties of [(3S,5S,6S)-3,4,6-triacetyloxy-5-[(4-methoxyphenyl)methylideneamino]oxan-2-yl]methyl acetate?
[(3S,5S,6S)-3,4,6-triacetyloxy-5-[(4-methoxyphenyl)methylideneamino]oxan-2-yl]methyl acetate has a molecular weight of 465.46 g/mol, XLogP of 1.20, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S,6S)-3,4,6-triacetyloxy-5-[(4-methoxyphenyl)methylideneamino]oxan-2-yl]methyl acetate is sourced from PubChem (CID 45039720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).