3,4,5-trihydroxy-6-[2-(phenylcarbamoyl)phenoxy]oxane-2-carboxylic acid

C19H19NO8 — CID 171114879

IUPAC3,4,5-trihydroxy-6-[2-(phenylcarbamoyl)phenoxy]oxane-2-carboxylic acid
SMILESO=C(Nc1ccccc1)c1ccccc1OC1OC(C(=O)O)C(O)C(O)C1O
InChIInChI=1S/C19H19NO8/c21-13-14(22)16(18(25)26)28-19(15(13)23)27-12-9-5-4-8-11(12)17(24)20-10-6-2-1-3-7-10/h1-9,13-16,19,21-23H,(H,20,24)(H,25,26)
InChIKeyPAYRTHRSGVKKRK-UHFFFAOYSA-N
MW389.36 g/mol
LogP0.21
Rot. Bonds5

About 3,4,5-trihydroxy-6-[2-(phenylcarbamoyl)phenoxy]oxane-2-carboxylic acid

3,4,5-trihydroxy-6-[2-(phenylcarbamoyl)phenoxy]oxane-2-carboxylic acid (PubChem CID 171114879) has the molecular formula C19H19NO8 and a molecular weight of 389.36 g/mol. Its IUPAC name is 3,4,5-trihydroxy-6-[2-(phenylcarbamoyl)phenoxy]oxane-2-carboxylic acid.

Molecular Properties

Compound Name3,4,5-trihydroxy-6-[2-(phenylcarbamoyl)phenoxy]oxane-2-carboxylic acid
PubChem CID171114879
Molecular FormulaC19H19NO8
Molecular Weight389.36 g/mol
Exact Mass389.11
IUPAC Name3,4,5-trihydroxy-6-[2-(phenylcarbamoyl)phenoxy]oxane-2-carboxylic acid
SMILESO=C(Nc1ccccc1)c1ccccc1OC1OC(C(=O)O)C(O)C(O)C1O
InChIInChI=1S/C19H19NO8/c21-13-14(22)16(18(25)26)28-19(15(13)23)27-12-9-5-4-8-11(12)17(24)20-10-6-2-1-3-7-10/h1-9,13-16,19,21-23H,(H,20,24)(H,25,26)
InChIKeyPAYRTHRSGVKKRK-UHFFFAOYSA-N
XLogP0.21
TPSA145.55 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.36
LogP ≤ 50.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3,4,5-trihydroxy-6-[2-(phenylcarbamoyl)phenoxy]oxane-2-carboxylic acid?
The IUPAC name of 3,4,5-trihydroxy-6-[2-(phenylcarbamoyl)phenoxy]oxane-2-carboxylic acid (CID 171114879) is 3,4,5-trihydroxy-6-[2-(phenylcarbamoyl)phenoxy]oxane-2-carboxylic acid.
What is the SMILES notation for 3,4,5-trihydroxy-6-[2-(phenylcarbamoyl)phenoxy]oxane-2-carboxylic acid?
The canonical SMILES for 3,4,5-trihydroxy-6-[2-(phenylcarbamoyl)phenoxy]oxane-2-carboxylic acid is O=C(Nc1ccccc1)c1ccccc1OC1OC(C(=O)O)C(O)C(O)C1O.
What is the InChIKey of 3,4,5-trihydroxy-6-[2-(phenylcarbamoyl)phenoxy]oxane-2-carboxylic acid?
The InChIKey is PAYRTHRSGVKKRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO8/c21-13-14(22)16(18(25)26)28-19(15(13)23)27-12-9-5-4-8-11(12)17(24)20-10-6-2-1-3-7-10/h1-9,13-16,19,21-23H,(H,20,24)(H,25,26).
What are the key properties of 3,4,5-trihydroxy-6-[2-(phenylcarbamoyl)phenoxy]oxane-2-carboxylic acid?
3,4,5-trihydroxy-6-[2-(phenylcarbamoyl)phenoxy]oxane-2-carboxylic acid has a molecular weight of 389.36 g/mol, XLogP of 0.21, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trihydroxy-6-[2-(phenylcarbamoyl)phenoxy]oxane-2-carboxylic acid is sourced from PubChem (CID 171114879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).