3,4,5-trihydroxy-2-[2-[1-(2-phenylethoxymethylcarbamoyloxy)propyl]phenoxy]oxane-2-carboxylic acid

C25H31NO10 — CID 118167485

IUPAC3,4,5-trihydroxy-2-[2-[1-(2-phenylethoxymethylcarbamoyloxy)propyl]phenoxy]oxane-2-carboxylic acid
SMILESCCC(OC(=O)NCOCCc1ccccc1)c1ccccc1OC1(C(=O)O)OCC(O)C(O)C1O
InChIInChI=1S/C25H31NO10/c1-2-19(35-24(32)26-15-33-13-12-16-8-4-3-5-9-16)17-10-6-7-11-20(17)36-25(23(30)31)22(29)21(28)18(27)14-34-25/h3-11,18-19,21-22,27-29H,2,12-15H2,1H3,(H,26,32)(H,30,31)
InChIKeyKKDNJNRXRJVTAR-UHFFFAOYSA-N
MW505.52 g/mol
LogP1.35
Rot. Bonds11

About 3,4,5-trihydroxy-2-[2-[1-(2-phenylethoxymethylcarbamoyloxy)propyl]phenoxy]oxane-2-carboxylic acid

3,4,5-trihydroxy-2-[2-[1-(2-phenylethoxymethylcarbamoyloxy)propyl]phenoxy]oxane-2-carboxylic acid (PubChem CID 118167485) has the molecular formula C25H31NO10 and a molecular weight of 505.52 g/mol. Its IUPAC name is 3,4,5-trihydroxy-2-[2-[1-(2-phenylethoxymethylcarbamoyloxy)propyl]phenoxy]oxane-2-carboxylic acid.

Molecular Properties

Compound Name3,4,5-trihydroxy-2-[2-[1-(2-phenylethoxymethylcarbamoyloxy)propyl]phenoxy]oxane-2-carboxylic acid
PubChem CID118167485
Molecular FormulaC25H31NO10
Molecular Weight505.52 g/mol
Exact Mass505.19
IUPAC Name3,4,5-trihydroxy-2-[2-[1-(2-phenylethoxymethylcarbamoyloxy)propyl]phenoxy]oxane-2-carboxylic acid
SMILESCCC(OC(=O)NCOCCc1ccccc1)c1ccccc1OC1(C(=O)O)OCC(O)C(O)C1O
InChIInChI=1S/C25H31NO10/c1-2-19(35-24(32)26-15-33-13-12-16-8-4-3-5-9-16)17-10-6-7-11-20(17)36-25(23(30)31)22(29)21(28)18(27)14-34-25/h3-11,18-19,21-22,27-29H,2,12-15H2,1H3,(H,26,32)(H,30,31)
InChIKeyKKDNJNRXRJVTAR-UHFFFAOYSA-N
XLogP1.35
TPSA164.01 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.52
LogP ≤ 51.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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 3,4,5-trihydroxy-2-[2-[1-(2-phenylethoxymethylcarbamoyloxy)propyl]phenoxy]oxane-2-carboxylic acid?
The IUPAC name of 3,4,5-trihydroxy-2-[2-[1-(2-phenylethoxymethylcarbamoyloxy)propyl]phenoxy]oxane-2-carboxylic acid (CID 118167485) is 3,4,5-trihydroxy-2-[2-[1-(2-phenylethoxymethylcarbamoyloxy)propyl]phenoxy]oxane-2-carboxylic acid.
What is the SMILES notation for 3,4,5-trihydroxy-2-[2-[1-(2-phenylethoxymethylcarbamoyloxy)propyl]phenoxy]oxane-2-carboxylic acid?
The canonical SMILES for 3,4,5-trihydroxy-2-[2-[1-(2-phenylethoxymethylcarbamoyloxy)propyl]phenoxy]oxane-2-carboxylic acid is CCC(OC(=O)NCOCCc1ccccc1)c1ccccc1OC1(C(=O)O)OCC(O)C(O)C1O.
What is the InChIKey of 3,4,5-trihydroxy-2-[2-[1-(2-phenylethoxymethylcarbamoyloxy)propyl]phenoxy]oxane-2-carboxylic acid?
The InChIKey is KKDNJNRXRJVTAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO10/c1-2-19(35-24(32)26-15-33-13-12-16-8-4-3-5-9-16)17-10-6-7-11-20(17)36-25(23(30)31)22(29)21(28)18(27)14-34-25/h3-11,18-19,21-22,27-29H,2,12-15H2,1H3,(H,26,32)(H,30,31).
What are the key properties of 3,4,5-trihydroxy-2-[2-[1-(2-phenylethoxymethylcarbamoyloxy)propyl]phenoxy]oxane-2-carboxylic acid?
3,4,5-trihydroxy-2-[2-[1-(2-phenylethoxymethylcarbamoyloxy)propyl]phenoxy]oxane-2-carboxylic acid has a molecular weight of 505.52 g/mol, XLogP of 1.35, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trihydroxy-2-[2-[1-(2-phenylethoxymethylcarbamoyloxy)propyl]phenoxy]oxane-2-carboxylic acid is sourced from PubChem (CID 118167485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).