(1R,2R,5S,6S,8R,9S,10S)-6-(carboxymethyl)-9,10-dihydroxy-7,13-dioxa-4-azatricyclo[6.5.0.02,6]tridecane-5-carboxylic acid

C13H19NO8 — CID 25147275

IUPAC(1R,2R,5S,6S,8R,9S,10S)-6-(carboxymethyl)-9,10-dihydroxy-7,13-dioxa-4-azatricyclo[6.5.0.02,6]tridecane-5-carboxylic acid
SMILESO=C(O)C[C@]12O[C@@H]3[C@@H](O)[C@@H](O)CCO[C@@H]3[C@H]1CN[C@@H]2C(=O)O
InChIInChI=1S/C13H19NO8/c15-6-1-2-21-9-5-4-14-11(12(19)20)13(5,3-7(16)17)22-10(9)8(6)18/h5-6,8-11,14-15,18H,1-4H2,(H,16,17)(H,19,20)/t5-,6+,8+,9-,10-,11-,13+/m1/s1
InChIKeyNGXUKXZESBWPFX-FRHKKKCUSA-N
MW317.29 g/mol
LogP-2.22
Rot. Bonds3

About (1R,2R,5S,6S,8R,9S,10S)-6-(carboxymethyl)-9,10-dihydroxy-7,13-dioxa-4-azatricyclo[6.5.0.02,6]tridecane-5-carboxylic acid

(1R,2R,5S,6S,8R,9S,10S)-6-(carboxymethyl)-9,10-dihydroxy-7,13-dioxa-4-azatricyclo[6.5.0.02,6]tridecane-5-carboxylic acid (PubChem CID 25147275) has the molecular formula C13H19NO8 and a molecular weight of 317.29 g/mol. Its IUPAC name is (1R,2R,5S,6S,8R,9S,10S)-6-(carboxymethyl)-9,10-dihydroxy-7,13-dioxa-4-azatricyclo[6.5.0.02,6]tridecane-5-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,5S,6S,8R,9S,10S)-6-(carboxymethyl)-9,10-dihydroxy-7,13-dioxa-4-azatricyclo[6.5.0.02,6]tridecane-5-carboxylic acid
PubChem CID25147275
Molecular FormulaC13H19NO8
Molecular Weight317.29 g/mol
Exact Mass317.11
IUPAC Name(1R,2R,5S,6S,8R,9S,10S)-6-(carboxymethyl)-9,10-dihydroxy-7,13-dioxa-4-azatricyclo[6.5.0.02,6]tridecane-5-carboxylic acid
SMILESO=C(O)C[C@]12O[C@@H]3[C@@H](O)[C@@H](O)CCO[C@@H]3[C@H]1CN[C@@H]2C(=O)O
InChIInChI=1S/C13H19NO8/c15-6-1-2-21-9-5-4-14-11(12(19)20)13(5,3-7(16)17)22-10(9)8(6)18/h5-6,8-11,14-15,18H,1-4H2,(H,16,17)(H,19,20)/t5-,6+,8+,9-,10-,11-,13+/m1/s1
InChIKeyNGXUKXZESBWPFX-FRHKKKCUSA-N
XLogP-2.22
TPSA145.55 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.29
LogP ≤ 5-2.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (1R,2R,5S,6S,8R,9S,10S)-6-(carboxymethyl)-9,10-dihydroxy-7,13-dioxa-4-azatricyclo[6.5.0.02,6]tridecane-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,5S,6S,8R,9S,10S)-6-(carboxymethyl)-9,10-dihydroxy-7,13-dioxa-4-azatricyclo[6.5.0.02,6]tridecane-5-carboxylic acid?
The IUPAC name of (1R,2R,5S,6S,8R,9S,10S)-6-(carboxymethyl)-9,10-dihydroxy-7,13-dioxa-4-azatricyclo[6.5.0.02,6]tridecane-5-carboxylic acid (CID 25147275) is (1R,2R,5S,6S,8R,9S,10S)-6-(carboxymethyl)-9,10-dihydroxy-7,13-dioxa-4-azatricyclo[6.5.0.02,6]tridecane-5-carboxylic acid.
What is the SMILES notation for (1R,2R,5S,6S,8R,9S,10S)-6-(carboxymethyl)-9,10-dihydroxy-7,13-dioxa-4-azatricyclo[6.5.0.02,6]tridecane-5-carboxylic acid?
The canonical SMILES for (1R,2R,5S,6S,8R,9S,10S)-6-(carboxymethyl)-9,10-dihydroxy-7,13-dioxa-4-azatricyclo[6.5.0.02,6]tridecane-5-carboxylic acid is O=C(O)C[C@]12O[C@@H]3[C@@H](O)[C@@H](O)CCO[C@@H]3[C@H]1CN[C@@H]2C(=O)O.
What is the InChIKey of (1R,2R,5S,6S,8R,9S,10S)-6-(carboxymethyl)-9,10-dihydroxy-7,13-dioxa-4-azatricyclo[6.5.0.02,6]tridecane-5-carboxylic acid?
The InChIKey is NGXUKXZESBWPFX-FRHKKKCUSA-N. The full InChI is InChI=1S/C13H19NO8/c15-6-1-2-21-9-5-4-14-11(12(19)20)13(5,3-7(16)17)22-10(9)8(6)18/h5-6,8-11,14-15,18H,1-4H2,(H,16,17)(H,19,20)/t5-,6+,8+,9-,10-,11-,13+/m1/s1.
What are the key properties of (1R,2R,5S,6S,8R,9S,10S)-6-(carboxymethyl)-9,10-dihydroxy-7,13-dioxa-4-azatricyclo[6.5.0.02,6]tridecane-5-carboxylic acid?
(1R,2R,5S,6S,8R,9S,10S)-6-(carboxymethyl)-9,10-dihydroxy-7,13-dioxa-4-azatricyclo[6.5.0.02,6]tridecane-5-carboxylic acid has a molecular weight of 317.29 g/mol, XLogP of -2.22, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5S,6S,8R,9S,10S)-6-(carboxymethyl)-9,10-dihydroxy-7,13-dioxa-4-azatricyclo[6.5.0.02,6]tridecane-5-carboxylic acid is sourced from PubChem (CID 25147275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).