[(2S,3S,4S,5S,6R)-5-anilino-3,4,6-triformyloxyoxan-2-yl]methyl formate

C16H17NO9 — CID 11916445

IUPAC[(2S,3S,4S,5S,6R)-5-anilino-3,4,6-triformyloxyoxan-2-yl]methyl formate
SMILESO=COC[C@@H]1O[C@H](OC=O)[C@@H](Nc2ccccc2)[C@H](OC=O)[C@@H]1OC=O
InChIInChI=1S/C16H17NO9/c18-7-22-6-12-14(23-8-19)15(24-9-20)13(16(26-12)25-10-21)17-11-4-2-1-3-5-11/h1-5,7-10,12-17H,6H2/t12-,13-,14+,15-,16-/m0/s1
InChIKeyMIWNGHGCKIBEFD-QMHWVQJVSA-N
MW367.31 g/mol
LogP-0.38
Rot. Bonds11

About [(2S,3S,4S,5S,6R)-5-anilino-3,4,6-triformyloxyoxan-2-yl]methyl formate

[(2S,3S,4S,5S,6R)-5-anilino-3,4,6-triformyloxyoxan-2-yl]methyl formate (PubChem CID 11916445) has the molecular formula C16H17NO9 and a molecular weight of 367.31 g/mol. Its IUPAC name is [(2S,3S,4S,5S,6R)-5-anilino-3,4,6-triformyloxyoxan-2-yl]methyl formate.

Molecular Properties

Compound Name[(2S,3S,4S,5S,6R)-5-anilino-3,4,6-triformyloxyoxan-2-yl]methyl formate
PubChem CID11916445
Molecular FormulaC16H17NO9
Molecular Weight367.31 g/mol
Exact Mass367.09
IUPAC Name[(2S,3S,4S,5S,6R)-5-anilino-3,4,6-triformyloxyoxan-2-yl]methyl formate
SMILESO=COC[C@@H]1O[C@H](OC=O)[C@@H](Nc2ccccc2)[C@H](OC=O)[C@@H]1OC=O
InChIInChI=1S/C16H17NO9/c18-7-22-6-12-14(23-8-19)15(24-9-20)13(16(26-12)25-10-21)17-11-4-2-1-3-5-11/h1-5,7-10,12-17H,6H2/t12-,13-,14+,15-,16-/m0/s1
InChIKeyMIWNGHGCKIBEFD-QMHWVQJVSA-N
XLogP-0.38
TPSA126.46 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.31
LogP ≤ 5-0.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(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
4,5-dicarbonyloxy-6-(carbonyloxymethyl)-3-(phenylamino)-2H-3,4,5,6-tetrahydrop yran-2-yl formate
CID 3471025
N-Phenyl-D-glucosamin
CID 129829740
Bu(-3)[Bu(-4)][Bu(-6)]Hex2Ac(?1-4)[PhNH(-2d)][Bu(-3)][Bu(-6)]Hex1F
CID 118549098
N-Phenyl-D-mannosamin
CID 13318590
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
N-phenylgalactosamine
CID 129829739

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5S,6R)-5-anilino-3,4,6-triformyloxyoxan-2-yl]methyl formate?
The IUPAC name of [(2S,3S,4S,5S,6R)-5-anilino-3,4,6-triformyloxyoxan-2-yl]methyl formate (CID 11916445) is [(2S,3S,4S,5S,6R)-5-anilino-3,4,6-triformyloxyoxan-2-yl]methyl formate.
What is the SMILES notation for [(2S,3S,4S,5S,6R)-5-anilino-3,4,6-triformyloxyoxan-2-yl]methyl formate?
The canonical SMILES for [(2S,3S,4S,5S,6R)-5-anilino-3,4,6-triformyloxyoxan-2-yl]methyl formate is O=COC[C@@H]1O[C@H](OC=O)[C@@H](Nc2ccccc2)[C@H](OC=O)[C@@H]1OC=O.
What is the InChIKey of [(2S,3S,4S,5S,6R)-5-anilino-3,4,6-triformyloxyoxan-2-yl]methyl formate?
The InChIKey is MIWNGHGCKIBEFD-QMHWVQJVSA-N. The full InChI is InChI=1S/C16H17NO9/c18-7-22-6-12-14(23-8-19)15(24-9-20)13(16(26-12)25-10-21)17-11-4-2-1-3-5-11/h1-5,7-10,12-17H,6H2/t12-,13-,14+,15-,16-/m0/s1.
What are the key properties of [(2S,3S,4S,5S,6R)-5-anilino-3,4,6-triformyloxyoxan-2-yl]methyl formate?
[(2S,3S,4S,5S,6R)-5-anilino-3,4,6-triformyloxyoxan-2-yl]methyl formate has a molecular weight of 367.31 g/mol, XLogP of -0.38, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5S,6R)-5-anilino-3,4,6-triformyloxyoxan-2-yl]methyl formate is sourced from PubChem (CID 11916445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).