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

C12H20N2O7 — CID 15450383

IUPAC(2R,3aR,6S,7R,7aR)-2-[(2S)-2-azaniumyl-2-carboxylatoethyl]-6-hydroxy-7-(methylazaniumyl)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylate
SMILESC[NH2+][C@H]1[C@H]2O[C@@](C[C@H]([NH3+])C(=O)[O-])(C(=O)[O-])C[C@H]2OC[C@H]1O
InChIInChI=1S/C12H20N2O7/c1-14-8-6(15)4-20-7-3-12(11(18)19,21-9(7)8)2-5(13)10(16)17/h5-9,14-15H,2-4,13H2,1H3,(H,16,17)(H,18,19)/t5-,6+,7+,8+,9-,12+/m0/s1
InChIKeyYUSZFKPLFIQTGF-FDNSHYBFSA-N
MW304.30 g/mol
LogP-6.66
Rot. Bonds5

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

(2R,3aR,6S,7R,7aR)-2-[(2S)-2-azaniumyl-2-carboxylatoethyl]-6-hydroxy-7-(methylazaniumyl)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylate (PubChem CID 15450383) has the molecular formula C12H20N2O7 and a molecular weight of 304.30 g/mol. Its IUPAC name is (2R,3aR,6S,7R,7aR)-2-[(2S)-2-azaniumyl-2-carboxylatoethyl]-6-hydroxy-7-(methylazaniumyl)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylate.

Molecular Properties

Compound Name(2R,3aR,6S,7R,7aR)-2-[(2S)-2-azaniumyl-2-carboxylatoethyl]-6-hydroxy-7-(methylazaniumyl)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylate
PubChem CID15450383
Molecular FormulaC12H20N2O7
Molecular Weight304.30 g/mol
Exact Mass304.13
IUPAC Name(2R,3aR,6S,7R,7aR)-2-[(2S)-2-azaniumyl-2-carboxylatoethyl]-6-hydroxy-7-(methylazaniumyl)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylate
SMILESC[NH2+][C@H]1[C@H]2O[C@@](C[C@H]([NH3+])C(=O)[O-])(C(=O)[O-])C[C@H]2OC[C@H]1O
InChIInChI=1S/C12H20N2O7/c1-14-8-6(15)4-20-7-3-12(11(18)19,21-9(7)8)2-5(13)10(16)17/h5-9,14-15H,2-4,13H2,1H3,(H,16,17)(H,18,19)/t5-,6+,7+,8+,9-,12+/m0/s1
InChIKeyYUSZFKPLFIQTGF-FDNSHYBFSA-N
XLogP-6.66
TPSA163.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 5-6.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2R,3aR,6S,7R,7aR)-2-[(2S)-2-azaniumyl-2-carboxylatoethyl]-6-hydroxy-7-(methylazaniumyl)-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,6S,7R,7aR)-2-[(2S)-2-azaniumyl-2-carboxylatoethyl]-6-hydroxy-7-(methylazaniumyl)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylate?
The IUPAC name of (2R,3aR,6S,7R,7aR)-2-[(2S)-2-azaniumyl-2-carboxylatoethyl]-6-hydroxy-7-(methylazaniumyl)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylate (CID 15450383) is (2R,3aR,6S,7R,7aR)-2-[(2S)-2-azaniumyl-2-carboxylatoethyl]-6-hydroxy-7-(methylazaniumyl)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylate.
What is the SMILES notation for (2R,3aR,6S,7R,7aR)-2-[(2S)-2-azaniumyl-2-carboxylatoethyl]-6-hydroxy-7-(methylazaniumyl)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylate?
The canonical SMILES for (2R,3aR,6S,7R,7aR)-2-[(2S)-2-azaniumyl-2-carboxylatoethyl]-6-hydroxy-7-(methylazaniumyl)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylate is C[NH2+][C@H]1[C@H]2O[C@@](C[C@H]([NH3+])C(=O)[O-])(C(=O)[O-])C[C@H]2OC[C@H]1O.
What is the InChIKey of (2R,3aR,6S,7R,7aR)-2-[(2S)-2-azaniumyl-2-carboxylatoethyl]-6-hydroxy-7-(methylazaniumyl)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylate?
The InChIKey is YUSZFKPLFIQTGF-FDNSHYBFSA-N. The full InChI is InChI=1S/C12H20N2O7/c1-14-8-6(15)4-20-7-3-12(11(18)19,21-9(7)8)2-5(13)10(16)17/h5-9,14-15H,2-4,13H2,1H3,(H,16,17)(H,18,19)/t5-,6+,7+,8+,9-,12+/m0/s1.
What are the key properties of (2R,3aR,6S,7R,7aR)-2-[(2S)-2-azaniumyl-2-carboxylatoethyl]-6-hydroxy-7-(methylazaniumyl)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylate?
(2R,3aR,6S,7R,7aR)-2-[(2S)-2-azaniumyl-2-carboxylatoethyl]-6-hydroxy-7-(methylazaniumyl)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylate has a molecular weight of 304.30 g/mol, XLogP of -6.66, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aR,6S,7R,7aR)-2-[(2S)-2-azaniumyl-2-carboxylatoethyl]-6-hydroxy-7-(methylazaniumyl)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylate is sourced from PubChem (CID 15450383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).