[3,4,5-triacetyloxy-6-[(2,4-dimethyl-3-phenylmethoxypentylidene)amino]oxyoxan-2-yl]methyl acetate

C28H39NO11 — CID 73324463

IUPAC[3,4,5-triacetyloxy-6-[(2,4-dimethyl-3-phenylmethoxypentylidene)amino]oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(ON=CC(C)C(OCc2ccccc2)C(C)C)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C28H39NO11/c1-16(2)24(35-14-22-11-9-8-10-12-22)17(3)13-29-40-28-27(38-21(7)33)26(37-20(6)32)25(36-19(5)31)23(39-28)15-34-18(4)30/h8-13,16-17,23-28H,14-15H2,1-7H3
InChIKeyXYFCESQDYQMDNU-UHFFFAOYSA-N
MW565.62 g/mol
LogP2.95
Rot. Bonds13

About [3,4,5-triacetyloxy-6-[(2,4-dimethyl-3-phenylmethoxypentylidene)amino]oxyoxan-2-yl]methyl acetate

[3,4,5-triacetyloxy-6-[(2,4-dimethyl-3-phenylmethoxypentylidene)amino]oxyoxan-2-yl]methyl acetate (PubChem CID 73324463) has the molecular formula C28H39NO11 and a molecular weight of 565.62 g/mol. Its IUPAC name is [3,4,5-triacetyloxy-6-[(2,4-dimethyl-3-phenylmethoxypentylidene)amino]oxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[3,4,5-triacetyloxy-6-[(2,4-dimethyl-3-phenylmethoxypentylidene)amino]oxyoxan-2-yl]methyl acetate
PubChem CID73324463
Molecular FormulaC28H39NO11
Molecular Weight565.62 g/mol
Exact Mass565.25
IUPAC Name[3,4,5-triacetyloxy-6-[(2,4-dimethyl-3-phenylmethoxypentylidene)amino]oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(ON=CC(C)C(OCc2ccccc2)C(C)C)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C28H39NO11/c1-16(2)24(35-14-22-11-9-8-10-12-22)17(3)13-29-40-28-27(38-21(7)33)26(37-20(6)32)25(36-19(5)31)23(39-28)15-34-18(4)30/h8-13,16-17,23-28H,14-15H2,1-7H3
InChIKeyXYFCESQDYQMDNU-UHFFFAOYSA-N
XLogP2.95
TPSA145.25 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.62
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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

[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-phenylmethoxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 23246983
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[(2R,3R,5S,6S)-2,3,5,6-tetraacetyloxy-4-phenylmethoxycyclohexyl]oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 102152290
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4R,5R)-5-azido-6-oxo-1,3,4-tris(phenylmethoxy)hexan-2-yl]oxyoxan-2-yl]methyl acetate
CID 25224056
[(2R,3R,4S,5S,6R)-4,5-diacetyloxy-3-phenylmethoxy-6-[(2R,3S,4S,5R,6S)-2,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 118869927
[(2S,3R,4S,5S,6R)-3,4,6-triacetyloxy-5-[(2R,3S,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-phenylmethoxyoxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 118869888
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-phenylmethoxyphenoxy)oxan-2-yl]methyl acetate
CID 14837931
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[(2R,3R)-3-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,4-bis(phenylmethoxy)butan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 10844164
[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5S,6R)-4,5-bis(phenylmethoxy)-3,6-bis[[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy]oxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 101470707
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[(1R,2S,3S,4R,5R,6S)-2-hydroxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl]oxyoxan-2-yl]methyl acetate
CID 25268305
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 132563961
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3S,4S,5R,6S)-4-hydroxy-3,5,6-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 67943710
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3S,4S,5R,6R)-4-hydroxy-3,5,6-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 56618946

Frequently Asked Questions

What is the IUPAC name of [3,4,5-triacetyloxy-6-[(2,4-dimethyl-3-phenylmethoxypentylidene)amino]oxyoxan-2-yl]methyl acetate?
The IUPAC name of [3,4,5-triacetyloxy-6-[(2,4-dimethyl-3-phenylmethoxypentylidene)amino]oxyoxan-2-yl]methyl acetate (CID 73324463) is [3,4,5-triacetyloxy-6-[(2,4-dimethyl-3-phenylmethoxypentylidene)amino]oxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [3,4,5-triacetyloxy-6-[(2,4-dimethyl-3-phenylmethoxypentylidene)amino]oxyoxan-2-yl]methyl acetate?
The canonical SMILES for [3,4,5-triacetyloxy-6-[(2,4-dimethyl-3-phenylmethoxypentylidene)amino]oxyoxan-2-yl]methyl acetate is CC(=O)OCC1OC(ON=CC(C)C(OCc2ccccc2)C(C)C)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [3,4,5-triacetyloxy-6-[(2,4-dimethyl-3-phenylmethoxypentylidene)amino]oxyoxan-2-yl]methyl acetate?
The InChIKey is XYFCESQDYQMDNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39NO11/c1-16(2)24(35-14-22-11-9-8-10-12-22)17(3)13-29-40-28-27(38-21(7)33)26(37-20(6)32)25(36-19(5)31)23(39-28)15-34-18(4)30/h8-13,16-17,23-28H,14-15H2,1-7H3.
What are the key properties of [3,4,5-triacetyloxy-6-[(2,4-dimethyl-3-phenylmethoxypentylidene)amino]oxyoxan-2-yl]methyl acetate?
[3,4,5-triacetyloxy-6-[(2,4-dimethyl-3-phenylmethoxypentylidene)amino]oxyoxan-2-yl]methyl acetate has a molecular weight of 565.62 g/mol, XLogP of 2.95, 13 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,5-triacetyloxy-6-[(2,4-dimethyl-3-phenylmethoxypentylidene)amino]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 73324463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).