(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

C12H17NO8 — CID 56942129

IUPAC(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
SMILESO=C(O)C[C@@]12O[C@H]3[C@H](O)[C@H](O)CO[C@H]3C1CN[C@H]2C(=O)O
InChIInChI=1S/C12H17NO8/c14-5-3-20-8-4-2-13-10(11(18)19)12(4,1-6(15)16)21-9(8)7(5)17/h4-5,7-10,13-14,17H,1-3H2,(H,15,16)(H,18,19)/t4?,5-,7-,8+,9+,10+,12-/m1/s1
InChIKeyCJFLTILDUCULHG-NLTYVVNHSA-N
MW303.27 g/mol
LogP-2.61
Rot. Bonds3

About (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

(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 (PubChem CID 56942129) has the molecular formula C12H17NO8 and a molecular weight of 303.27 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID56942129
Molecular FormulaC12H17NO8
Molecular Weight303.27 g/mol
Exact Mass303.10
IUPAC Name(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
SMILESO=C(O)C[C@@]12O[C@H]3[C@H](O)[C@H](O)CO[C@H]3C1CN[C@H]2C(=O)O
InChIInChI=1S/C12H17NO8/c14-5-3-20-8-4-2-13-10(11(18)19)12(4,1-6(15)16)21-9(8)7(5)17/h4-5,7-10,13-14,17H,1-3H2,(H,15,16)(H,18,19)/t4?,5-,7-,8+,9+,10+,12-/m1/s1
InChIKeyCJFLTILDUCULHG-NLTYVVNHSA-N
XLogP-2.61
TPSA145.55 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.27
LogP ≤ 5-2.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(O)C[C@@]12O[C@H]3[C@H](O)[C@H](O)CO[C@H]3C1CN[C@H]2C(=O)O.
What is the InChIKey of (1S,5R,6R,8S,9R,10R)-6-(carboxymethyl)-9,10-dihydroxy-7,12-dioxa-4-azatricyclo[6.4.0.02,6]dodecane-5-carboxylic acid?
The InChIKey is CJFLTILDUCULHG-NLTYVVNHSA-N. The full InChI is InChI=1S/C12H17NO8/c14-5-3-20-8-4-2-13-10(11(18)19)12(4,1-6(15)16)21-9(8)7(5)17/h4-5,7-10,13-14,17H,1-3H2,(H,15,16)(H,18,19)/t4?,5-,7-,8+,9+,10+,12-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 303.27 g/mol, XLogP of -2.61, 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-7,12-dioxa-4-azatricyclo[6.4.0.02,6]dodecane-5-carboxylic acid is sourced from PubChem (CID 56942129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).