(5-anilino-3,4,6-triformyloxyoxan-2-yl)methyl formate

C16H17NO9 — CID 3471025

IUPAC(5-anilino-3,4,6-triformyloxyoxan-2-yl)methyl formate
SMILESO=COCC1OC(OC=O)C(Nc2ccccc2)C(OC=O)C1OC=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
InChIKeyMIWNGHGCKIBEFD-UHFFFAOYSA-N
MW367.31 g/mol
LogP-0.38
Rot. Bonds11

About (5-anilino-3,4,6-triformyloxyoxan-2-yl)methyl formate

(5-anilino-3,4,6-triformyloxyoxan-2-yl)methyl formate (PubChem CID 3471025) has the molecular formula C16H17NO9 and a molecular weight of 367.31 g/mol. Its IUPAC name is (5-anilino-3,4,6-triformyloxyoxan-2-yl)methyl formate.

Molecular Properties

Compound Name(5-anilino-3,4,6-triformyloxyoxan-2-yl)methyl formate
PubChem CID3471025
Molecular FormulaC16H17NO9
Molecular Weight367.31 g/mol
Exact Mass367.09
IUPAC Name(5-anilino-3,4,6-triformyloxyoxan-2-yl)methyl formate
SMILESO=COCC1OC(OC=O)C(Nc2ccccc2)C(OC=O)C1OC=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
InChIKeyMIWNGHGCKIBEFD-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of (5-anilino-3,4,6-triformyloxyoxan-2-yl)methyl formate?
The IUPAC name of (5-anilino-3,4,6-triformyloxyoxan-2-yl)methyl formate (CID 3471025) is (5-anilino-3,4,6-triformyloxyoxan-2-yl)methyl formate.
What is the SMILES notation for (5-anilino-3,4,6-triformyloxyoxan-2-yl)methyl formate?
The canonical SMILES for (5-anilino-3,4,6-triformyloxyoxan-2-yl)methyl formate is O=COCC1OC(OC=O)C(Nc2ccccc2)C(OC=O)C1OC=O.
What is the InChIKey of (5-anilino-3,4,6-triformyloxyoxan-2-yl)methyl formate?
The InChIKey is MIWNGHGCKIBEFD-UHFFFAOYSA-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.
What are the key properties of (5-anilino-3,4,6-triformyloxyoxan-2-yl)methyl formate?
(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 (5-anilino-3,4,6-triformyloxyoxan-2-yl)methyl formate is sourced from PubChem (CID 3471025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).