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

C13H19NO8 — CID 56941259

IUPAC(1S,5R,6R,8S,9R,10R)-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]3C1CN[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-WVGJWACTSA-N
MW317.29 g/mol
LogP-2.22
Rot. Bonds3

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

(1S,5R,6R,8S,9R,10R)-6-(carboxymethyl)-9,10-dihydroxy-7,13-dioxa-4-azatricyclo[6.5.0.02,6]tridecane-5-carboxylic acid (PubChem CID 56941259) has the molecular formula C13H19NO8 and a molecular weight of 317.29 g/mol. Its IUPAC name is (1S,5R,6R,8S,9R,10R)-6-(carboxymethyl)-9,10-dihydroxy-7,13-dioxa-4-azatricyclo[6.5.0.02,6]tridecane-5-carboxylic acid.

Molecular Properties

Compound Name(1S,5R,6R,8S,9R,10R)-6-(carboxymethyl)-9,10-dihydroxy-7,13-dioxa-4-azatricyclo[6.5.0.02,6]tridecane-5-carboxylic acid
PubChem CID56941259
Molecular FormulaC13H19NO8
Molecular Weight317.29 g/mol
Exact Mass317.11
IUPAC Name(1S,5R,6R,8S,9R,10R)-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]3C1CN[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-WVGJWACTSA-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 (1S,5R,6R,8S,9R,10R)-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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Related Compounds

(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
(1R,2R,5S,6S,8R)-6-(carboxymethyl)-7,12-dioxa-4-azatricyclo[6.4.0.02,6]dodecane-5-carboxylic acid
CID 25147386
(1R,2R,5S,6S,8R)-6-(carboxymethyl)-7,13-dioxa-4-azatricyclo[6.5.0.02,6]tridecane-5-carboxylic acid
CID 25147387
(1R,2R,5S,6S,8R)-6-(carboxymethyl)-7-oxa-4,13-diazatricyclo[6.5.0.02,6]tridecane-5-carboxylic acid
CID 25145938
(1R,2R,5S,6S,8R,9S,10S)-6-(carboxymethyl)-9,10-dihydroxy-7,12-dioxa-4-azatricyclo[6.4.0.02,6]dodecane-5-carboxylic acid
CID 25147274
(1R,2R,5S,6S,8S,9S,10S)-6-(carboxymethyl)-9,10-dihydroxy-7-oxa-4,12-diazatricyclo[6.4.0.02,6]dodecane-5-carboxylic acid
CID 25147276
(1R,2R,5S,6S,8S,9S,10S)-6-(carboxymethyl)-9,10-dihydroxy-7-oxa-4,13-diazatricyclo[6.5.0.02,6]tridecane-5-carboxylic acid
CID 25147381
(1S,2S,6S,8R,9R)-8-(carboxymethyl)-4,11-dioxo-3,7-dioxa-10-azatricyclo[6.3.0.02,6]undecane-9-carboxylic acid
CID 118728994
(1S,5R,6R,8S)-6-(carboxymethyl)-7,12-dioxa-4-azatricyclo[6.4.0.02,6]dodecane-5-carboxylic acid
CID 56941258
(1S,5R,6R,8S)-6-(carboxymethyl)-7,13-dioxa-4-azatricyclo[6.5.0.02,6]tridecane-5-carboxylic acid
CID 56941260
(1S,5R,6R,8S,9R,10R)-6-(carboxymethyl)-9,10-dihydroxy-7,12-dioxa-4-azatricyclo[6.4.0.02,6]dodecane-5-carboxylic acid
CID 56942129
(1S,2S,5R,6R,8S,9R,10R)-6-(carboxymethyl)-9,10-dihydroxy-7,12-dioxa-4-azatricyclo[6.4.0.02,6]dodecane-5-carboxylic acid
CID 102476788

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6R,8S,9R,10R)-6-(carboxymethyl)-9,10-dihydroxy-7,13-dioxa-4-azatricyclo[6.5.0.02,6]tridecane-5-carboxylic acid?
The IUPAC name of (1S,5R,6R,8S,9R,10R)-6-(carboxymethyl)-9,10-dihydroxy-7,13-dioxa-4-azatricyclo[6.5.0.02,6]tridecane-5-carboxylic acid (CID 56941259) is (1S,5R,6R,8S,9R,10R)-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 (1S,5R,6R,8S,9R,10R)-6-(carboxymethyl)-9,10-dihydroxy-7,13-dioxa-4-azatricyclo[6.5.0.02,6]tridecane-5-carboxylic acid?
The canonical SMILES for (1S,5R,6R,8S,9R,10R)-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]3C1CN[C@H]2C(=O)O.
What is the InChIKey of (1S,5R,6R,8S,9R,10R)-6-(carboxymethyl)-9,10-dihydroxy-7,13-dioxa-4-azatricyclo[6.5.0.02,6]tridecane-5-carboxylic acid?
The InChIKey is NGXUKXZESBWPFX-WVGJWACTSA-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 (1S,5R,6R,8S,9R,10R)-6-(carboxymethyl)-9,10-dihydroxy-7,13-dioxa-4-azatricyclo[6.5.0.02,6]tridecane-5-carboxylic acid?
(1S,5R,6R,8S,9R,10R)-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 (1S,5R,6R,8S,9R,10R)-6-(carboxymethyl)-9,10-dihydroxy-7,13-dioxa-4-azatricyclo[6.5.0.02,6]tridecane-5-carboxylic acid is sourced from PubChem (CID 56941259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).