2-[2-[ethoxy(2-phenylethoxymethylcarbamoyloxy)methyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C25H31NO11 — CID 118167486

IUPAC2-[2-[ethoxy(2-phenylethoxymethylcarbamoyloxy)methyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCCOC(OC(=O)NCOCCc1ccccc1)c1ccccc1OC1(C(=O)O)OCC(O)C(O)C1O
InChIInChI=1S/C25H31NO11/c1-2-34-22(36-24(32)26-15-33-13-12-16-8-4-3-5-9-16)17-10-6-7-11-19(17)37-25(23(30)31)21(29)20(28)18(27)14-35-25/h3-11,18,20-22,27-29H,2,12-15H2,1H3,(H,26,32)(H,30,31)
InChIKeyRLSKMADYTYUXCV-UHFFFAOYSA-N
MW521.52 g/mol
LogP0.94
Rot. Bonds12

About 2-[2-[ethoxy(2-phenylethoxymethylcarbamoyloxy)methyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

2-[2-[ethoxy(2-phenylethoxymethylcarbamoyloxy)methyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 118167486) has the molecular formula C25H31NO11 and a molecular weight of 521.52 g/mol. Its IUPAC name is 2-[2-[ethoxy(2-phenylethoxymethylcarbamoyloxy)methyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name2-[2-[ethoxy(2-phenylethoxymethylcarbamoyloxy)methyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID118167486
Molecular FormulaC25H31NO11
Molecular Weight521.52 g/mol
Exact Mass521.19
IUPAC Name2-[2-[ethoxy(2-phenylethoxymethylcarbamoyloxy)methyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCCOC(OC(=O)NCOCCc1ccccc1)c1ccccc1OC1(C(=O)O)OCC(O)C(O)C1O
InChIInChI=1S/C25H31NO11/c1-2-34-22(36-24(32)26-15-33-13-12-16-8-4-3-5-9-16)17-10-6-7-11-19(17)37-25(23(30)31)21(29)20(28)18(27)14-35-25/h3-11,18,20-22,27-29H,2,12-15H2,1H3,(H,26,32)(H,30,31)
InChIKeyRLSKMADYTYUXCV-UHFFFAOYSA-N
XLogP0.94
TPSA173.24 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.52
LogP ≤ 50.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[ethoxy(2-phenylethoxymethylcarbamoyloxy)methyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of 2-[2-[ethoxy(2-phenylethoxymethylcarbamoyloxy)methyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 118167486) is 2-[2-[ethoxy(2-phenylethoxymethylcarbamoyloxy)methyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for 2-[2-[ethoxy(2-phenylethoxymethylcarbamoyloxy)methyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for 2-[2-[ethoxy(2-phenylethoxymethylcarbamoyloxy)methyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is CCOC(OC(=O)NCOCCc1ccccc1)c1ccccc1OC1(C(=O)O)OCC(O)C(O)C1O.
What is the InChIKey of 2-[2-[ethoxy(2-phenylethoxymethylcarbamoyloxy)methyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is RLSKMADYTYUXCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO11/c1-2-34-22(36-24(32)26-15-33-13-12-16-8-4-3-5-9-16)17-10-6-7-11-19(17)37-25(23(30)31)21(29)20(28)18(27)14-35-25/h3-11,18,20-22,27-29H,2,12-15H2,1H3,(H,26,32)(H,30,31).
What are the key properties of 2-[2-[ethoxy(2-phenylethoxymethylcarbamoyloxy)methyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
2-[2-[ethoxy(2-phenylethoxymethylcarbamoyloxy)methyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 521.52 g/mol, XLogP of 0.94, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[ethoxy(2-phenylethoxymethylcarbamoyloxy)methyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 118167486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).