(2R,3aR,6R,7R,7aR)-2-[(2S)-2-azaniumyl-2-carboxylatoethyl]-6,7-dihydroxy-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylate

C11H16NO8- — CID 72199686

IUPAC(2R,3aR,6R,7R,7aR)-2-[(2S)-2-azaniumyl-2-carboxylatoethyl]-6,7-dihydroxy-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylate
SMILESC1[C@@H]2[C@@H]([C@@H]([C@@H](CO2)O)O)O[C@@]1(C[C@@H](C(=O)[O-])[NH3+])C(=O)[O-]
InChIInChI=1S/C11H17NO8/c12-4(9(15)16)1-11(10(17)18)2-6-8(20-11)7(14)5(13)3-19-6/h4-8,13-14H,1-3,12H2,(H,15,16)(H,17,18)/p-1/t4-,5+,6+,7+,8-,11+/m0/s1
InChIKeyNRTJEXLNSCGBJU-FQYLSUDWSA-M
MW290.25 g/mol
LogP-3.80
Rot. Bonds2

About (2R,3aR,6R,7R,7aR)-2-[(2S)-2-azaniumyl-2-carboxylatoethyl]-6,7-dihydroxy-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylate

(2R,3aR,6R,7R,7aR)-2-[(2S)-2-azaniumyl-2-carboxylatoethyl]-6,7-dihydroxy-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylate (PubChem CID 72199686) has the molecular formula C11H16NO8- and a molecular weight of 290.25 g/mol. Its IUPAC name is (2R,3aR,6R,7R,7aR)-2-[(2S)-2-azaniumyl-2-carboxylatoethyl]-6,7-dihydroxy-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylate.

Molecular Properties

Compound Name(2R,3aR,6R,7R,7aR)-2-[(2S)-2-azaniumyl-2-carboxylatoethyl]-6,7-dihydroxy-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylate
PubChem CID72199686
Molecular FormulaC11H16NO8-
Molecular Weight290.25 g/mol
Exact Mass290.09
IUPAC Name(2R,3aR,6R,7R,7aR)-2-[(2S)-2-azaniumyl-2-carboxylatoethyl]-6,7-dihydroxy-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylate
SMILESC1[C@@H]2[C@@H]([C@@H]([C@@H](CO2)O)O)O[C@@]1(C[C@@H](C(=O)[O-])[NH3+])C(=O)[O-]
InChIInChI=1S/C11H17NO8/c12-4(9(15)16)1-11(10(17)18)2-6-8(20-11)7(14)5(13)3-19-6/h4-8,13-14H,1-3,12H2,(H,15,16)(H,17,18)/p-1/t4-,5+,6+,7+,8-,11+/m0/s1
InChIKeyNRTJEXLNSCGBJU-FQYLSUDWSA-M
XLogP-3.80
TPSA167.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms20
Complexity404

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.25
LogP ≤ 5-3.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2R,3aR,6R,7R,7aR)-2-[(2S)-2-azaniumyl-2-carboxylatoethyl]-6,7-dihydroxy-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3aR,6R,7R,7aR)-2-[(2S)-2-azaniumyl-2-carboxylatoethyl]-6,7-dihydroxy-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylate?
The IUPAC name of (2R,3aR,6R,7R,7aR)-2-[(2S)-2-azaniumyl-2-carboxylatoethyl]-6,7-dihydroxy-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylate (CID 72199686) is (2R,3aR,6R,7R,7aR)-2-[(2S)-2-azaniumyl-2-carboxylatoethyl]-6,7-dihydroxy-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylate.
What is the SMILES notation for (2R,3aR,6R,7R,7aR)-2-[(2S)-2-azaniumyl-2-carboxylatoethyl]-6,7-dihydroxy-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylate?
The canonical SMILES for (2R,3aR,6R,7R,7aR)-2-[(2S)-2-azaniumyl-2-carboxylatoethyl]-6,7-dihydroxy-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylate is C1[C@@H]2[C@@H]([C@@H]([C@@H](CO2)O)O)O[C@@]1(C[C@@H](C(=O)[O-])[NH3+])C(=O)[O-].
What is the InChIKey of (2R,3aR,6R,7R,7aR)-2-[(2S)-2-azaniumyl-2-carboxylatoethyl]-6,7-dihydroxy-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylate?
The InChIKey is NRTJEXLNSCGBJU-FQYLSUDWSA-M. The full InChI is InChI=1S/C11H17NO8/c12-4(9(15)16)1-11(10(17)18)2-6-8(20-11)7(14)5(13)3-19-6/h4-8,13-14H,1-3,12H2,(H,15,16)(H,17,18)/p-1/t4-,5+,6+,7+,8-,11+/m0/s1.
What are the key properties of (2R,3aR,6R,7R,7aR)-2-[(2S)-2-azaniumyl-2-carboxylatoethyl]-6,7-dihydroxy-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylate?
(2R,3aR,6R,7R,7aR)-2-[(2S)-2-azaniumyl-2-carboxylatoethyl]-6,7-dihydroxy-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylate has a molecular weight of 290.25 g/mol, XLogP of -3.80, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aR,6R,7R,7aR)-2-[(2S)-2-azaniumyl-2-carboxylatoethyl]-6,7-dihydroxy-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylate is sourced from PubChem (CID 72199686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).