[3,4,5-triacetyloxy-6-[(3,4,5-triacetyloxy-6-anilinooxan-2-yl)methoxy]oxan-2-yl]methyl acetate

C32H41NO17 — CID 598305

IUPAC[3,4,5-triacetyloxy-6-[(3,4,5-triacetyloxy-6-anilinooxan-2-yl)methoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(OCC2OC(Nc3ccccc3)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C32H41NO17/c1-15(34)41-13-24-26(44-17(3)36)28(46-19(5)38)30(48-21(7)40)32(50-24)42-14-23-25(43-16(2)35)27(45-18(4)37)29(47-20(6)39)31(49-23)33-22-11-9-8-10-12-22/h8-12,23-33H,13-14H2,1-7H3
InChIKeyVENUYRKKDGGMNE-UHFFFAOYSA-N
MW711.67 g/mol
LogP0.72
Rot. Bonds13

About [3,4,5-triacetyloxy-6-[(3,4,5-triacetyloxy-6-anilinooxan-2-yl)methoxy]oxan-2-yl]methyl acetate

[3,4,5-triacetyloxy-6-[(3,4,5-triacetyloxy-6-anilinooxan-2-yl)methoxy]oxan-2-yl]methyl acetate (PubChem CID 598305) has the molecular formula C32H41NO17 and a molecular weight of 711.67 g/mol. Its IUPAC name is [3,4,5-triacetyloxy-6-[(3,4,5-triacetyloxy-6-anilinooxan-2-yl)methoxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[3,4,5-triacetyloxy-6-[(3,4,5-triacetyloxy-6-anilinooxan-2-yl)methoxy]oxan-2-yl]methyl acetate
PubChem CID598305
Molecular FormulaC32H41NO17
Molecular Weight711.67 g/mol
Exact Mass711.24
IUPAC Name[3,4,5-triacetyloxy-6-[(3,4,5-triacetyloxy-6-anilinooxan-2-yl)methoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(OCC2OC(Nc3ccccc3)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C32H41NO17/c1-15(34)41-13-24-26(44-17(3)36)28(46-19(5)38)30(48-21(7)40)32(50-24)42-14-23-25(43-16(2)35)27(45-18(4)37)29(47-20(6)39)31(49-23)33-22-11-9-8-10-12-22/h8-12,23-33H,13-14H2,1-7H3
InChIKeyVENUYRKKDGGMNE-UHFFFAOYSA-N
XLogP0.72
TPSA223.82 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.67
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Related Compounds

Acetic acid 3,5-diacetoxy-2-acetoxymethyl-6-m-tolylamino-tetrahydro-pyran-4-yl ester
CID 3103089
ethyl 2-(4-fluoroanilino)-2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]acetate
CID 146162264
ethyl (2R)-2-(4-fluoroanilino)-2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]acetate
CID 164671048
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-methylanilino)oxan-2-yl]methyl acetate
CID 2802097
4,5-dicarbonyloxy-6-(carbonyloxymethyl)-3-(phenylamino)-2H-3,4,5,6-tetrahydrop yran-2-yl formate
CID 3471025
beta-D-Glucopyranosylamine, N-(4-nitrophenyl)-, 2,3,4,6-tetraacetate
CID 15038250
Bu(-3)[Bu(-4)][Bu(-6)]Hex2Ac(?1-4)[PhNH(-2d)][Bu(-3)][Bu(-6)]Hex1F
CID 118549098
[[(3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate
CID 5288892
2,3,4,6-tetra-O-acetyl-1-deoxy-1-(phenylamino)-d-glucopyranose
CID 101010152
2,3,4-tri-O-acetyl-1-deoxy-1-(phenylamino)-d-xylo-pyranose
CID 129765618
(4aR,6R,7R,8R,8aS)-6-(2-fluoroanilino)-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 101066652
(4aR,6R,7R,8R,8aS)-6-(2-fluoroanilino)-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 101177302

Frequently Asked Questions

What is the IUPAC name of [3,4,5-triacetyloxy-6-[(3,4,5-triacetyloxy-6-anilinooxan-2-yl)methoxy]oxan-2-yl]methyl acetate?
The IUPAC name of [3,4,5-triacetyloxy-6-[(3,4,5-triacetyloxy-6-anilinooxan-2-yl)methoxy]oxan-2-yl]methyl acetate (CID 598305) is [3,4,5-triacetyloxy-6-[(3,4,5-triacetyloxy-6-anilinooxan-2-yl)methoxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [3,4,5-triacetyloxy-6-[(3,4,5-triacetyloxy-6-anilinooxan-2-yl)methoxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [3,4,5-triacetyloxy-6-[(3,4,5-triacetyloxy-6-anilinooxan-2-yl)methoxy]oxan-2-yl]methyl acetate is CC(=O)OCC1OC(OCC2OC(Nc3ccccc3)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [3,4,5-triacetyloxy-6-[(3,4,5-triacetyloxy-6-anilinooxan-2-yl)methoxy]oxan-2-yl]methyl acetate?
The InChIKey is VENUYRKKDGGMNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41NO17/c1-15(34)41-13-24-26(44-17(3)36)28(46-19(5)38)30(48-21(7)40)32(50-24)42-14-23-25(43-16(2)35)27(45-18(4)37)29(47-20(6)39)31(49-23)33-22-11-9-8-10-12-22/h8-12,23-33H,13-14H2,1-7H3.
What are the key properties of [3,4,5-triacetyloxy-6-[(3,4,5-triacetyloxy-6-anilinooxan-2-yl)methoxy]oxan-2-yl]methyl acetate?
[3,4,5-triacetyloxy-6-[(3,4,5-triacetyloxy-6-anilinooxan-2-yl)methoxy]oxan-2-yl]methyl acetate has a molecular weight of 711.67 g/mol, XLogP of 0.72, 13 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,5-triacetyloxy-6-[(3,4,5-triacetyloxy-6-anilinooxan-2-yl)methoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 598305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).