(3,4,6-triacetyloxy-5-anilinooxan-2-yl)methyl acetate

C20H25NO9 — CID 170057063

IUPAC(3,4,6-triacetyloxy-5-anilinooxan-2-yl)methyl acetate
SMILESCC(=O)OCC1OC(OC(C)=O)C(Nc2ccccc2)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C20H25NO9/c1-11(22)26-10-16-18(27-12(2)23)19(28-13(3)24)17(20(30-16)29-14(4)25)21-15-8-6-5-7-9-15/h5-9,16-21H,10H2,1-4H3
InChIKeyLSWBDUJOAWLRDY-UHFFFAOYSA-N
MW423.42 g/mol
LogP1.18
Rot. Bonds7

About (3,4,6-triacetyloxy-5-anilinooxan-2-yl)methyl acetate

(3,4,6-triacetyloxy-5-anilinooxan-2-yl)methyl acetate (PubChem CID 170057063) has the molecular formula C20H25NO9 and a molecular weight of 423.42 g/mol. Its IUPAC name is (3,4,6-triacetyloxy-5-anilinooxan-2-yl)methyl acetate.

Molecular Properties

Compound Name(3,4,6-triacetyloxy-5-anilinooxan-2-yl)methyl acetate
PubChem CID170057063
Molecular FormulaC20H25NO9
Molecular Weight423.42 g/mol
Exact Mass423.15
IUPAC Name(3,4,6-triacetyloxy-5-anilinooxan-2-yl)methyl acetate
SMILESCC(=O)OCC1OC(OC(C)=O)C(Nc2ccccc2)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C20H25NO9/c1-11(22)26-10-16-18(27-12(2)23)19(28-13(3)24)17(20(30-16)29-14(4)25)21-15-8-6-5-7-9-15/h5-9,16-21H,10H2,1-4H3
InChIKeyLSWBDUJOAWLRDY-UHFFFAOYSA-N
XLogP1.18
TPSA126.46 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 ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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
(2R)-2-[[(1R,2S,3S,4R,5R)-4-acetamido-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]-N-phenylpropanamide
CID 52943079
trisodium;[(2R,3R,4S,5S,6S)-2-[[[2-(N-acetylanilino)acetyl]amino]methyl]-6-methoxy-3,5-disulfonatooxyoxan-4-yl] sulfate
CID 70695359
(2R,3R,4S,5R,6R)-4-(3,4-difluoroanilino)-2-(hydroxymethyl)-6-methoxyoxane-3,5-diol
CID 155518319
(2R,3R,4R,5R,6R)-4-anilino-2-(hydroxymethyl)-6-methoxyoxane-3,5-diol
CID 155537041
(2R,3R,4R,5R,6R)-4-(3,4-difluoroanilino)-2-(hydroxymethyl)-6-methoxyoxane-3,5-diol
CID 155549274
(2R,3R,4S,5R,6R)-4-anilino-2-(hydroxymethyl)-6-methoxyoxane-3,5-diol
CID 155554894
ethyl 2-(4-fluoroanilino)-2-[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]acetate
CID 146162255
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

Frequently Asked Questions

What is the IUPAC name of (3,4,6-triacetyloxy-5-anilinooxan-2-yl)methyl acetate?
The IUPAC name of (3,4,6-triacetyloxy-5-anilinooxan-2-yl)methyl acetate (CID 170057063) is (3,4,6-triacetyloxy-5-anilinooxan-2-yl)methyl acetate.
What is the SMILES notation for (3,4,6-triacetyloxy-5-anilinooxan-2-yl)methyl acetate?
The canonical SMILES for (3,4,6-triacetyloxy-5-anilinooxan-2-yl)methyl acetate is CC(=O)OCC1OC(OC(C)=O)C(Nc2ccccc2)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of (3,4,6-triacetyloxy-5-anilinooxan-2-yl)methyl acetate?
The InChIKey is LSWBDUJOAWLRDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO9/c1-11(22)26-10-16-18(27-12(2)23)19(28-13(3)24)17(20(30-16)29-14(4)25)21-15-8-6-5-7-9-15/h5-9,16-21H,10H2,1-4H3.
What are the key properties of (3,4,6-triacetyloxy-5-anilinooxan-2-yl)methyl acetate?
(3,4,6-triacetyloxy-5-anilinooxan-2-yl)methyl acetate has a molecular weight of 423.42 g/mol, XLogP of 1.18, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,6-triacetyloxy-5-anilinooxan-2-yl)methyl acetate is sourced from PubChem (CID 170057063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).