(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-[1,4]dioxino[2,3-c]pyrrol-6-ium

C6H12NO2+ — CID 138976577

IUPAC(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-[1,4]dioxino[2,3-c]pyrrol-6-ium
SMILESC1CO[C@@H]2C[NH2+]C[C@H]2O1
InChIInChI=1S/C6H11NO2/c1-2-9-6-4-7-3-5(6)8-1/h5-7H,1-4H2/p+1/t5-,6-/m1/s1
InChIKeyHGEIYKJSFPCMLX-PHDIDXHHSA-O
MW130.17 g/mol
LogP-1.65
Rot. Bonds

About (4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-[1,4]dioxino[2,3-c]pyrrol-6-ium

(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-[1,4]dioxino[2,3-c]pyrrol-6-ium (PubChem CID 138976577) has the molecular formula C6H12NO2+ and a molecular weight of 130.17 g/mol. Its IUPAC name is (4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-[1,4]dioxino[2,3-c]pyrrol-6-ium.

Molecular Properties

Compound Name(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-[1,4]dioxino[2,3-c]pyrrol-6-ium
PubChem CID138976577
Molecular FormulaC6H12NO2+
Molecular Weight130.17 g/mol
Exact Mass130.09
IUPAC Name(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-[1,4]dioxino[2,3-c]pyrrol-6-ium
SMILESC1CO[C@@H]2C[NH2+]C[C@H]2O1
InChIInChI=1S/C6H11NO2/c1-2-9-6-4-7-3-5(6)8-1/h5-7H,1-4H2/p+1/t5-,6-/m1/s1
InChIKeyHGEIYKJSFPCMLX-PHDIDXHHSA-O
XLogP-1.65
TPSA35.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.17
LogP ≤ 5-1.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-[1,4]dioxino[2,3-c]pyrrol-6-ium?
The IUPAC name of (4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-[1,4]dioxino[2,3-c]pyrrol-6-ium (CID 138976577) is (4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-[1,4]dioxino[2,3-c]pyrrol-6-ium.
What is the SMILES notation for (4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-[1,4]dioxino[2,3-c]pyrrol-6-ium?
The canonical SMILES for (4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-[1,4]dioxino[2,3-c]pyrrol-6-ium is C1CO[C@@H]2C[NH2+]C[C@H]2O1.
What is the InChIKey of (4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-[1,4]dioxino[2,3-c]pyrrol-6-ium?
The InChIKey is HGEIYKJSFPCMLX-PHDIDXHHSA-O. The full InChI is InChI=1S/C6H11NO2/c1-2-9-6-4-7-3-5(6)8-1/h5-7H,1-4H2/p+1/t5-,6-/m1/s1.
What are the key properties of (4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-[1,4]dioxino[2,3-c]pyrrol-6-ium?
(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-[1,4]dioxino[2,3-c]pyrrol-6-ium has a molecular weight of 130.17 g/mol, XLogP of -1.65, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-[1,4]dioxino[2,3-c]pyrrol-6-ium is sourced from PubChem (CID 138976577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).