[(3S,3aR,6R,6aS)-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-dibenzyl-methylazanium

C22H28NO3+ — CID 102210900

IUPAC[(3S,3aR,6R,6aS)-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-dibenzyl-methylazanium
SMILESCO[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2[N+](C)(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C22H28NO3/c1-23(13-17-9-5-3-6-10-17,14-18-11-7-4-8-12-18)19-15-25-22-20(24-2)16-26-21(19)22/h3-12,19-22H,13-16H2,1-2H3/q+1/t19-,20+,21+,22+/m0/s1
InChIKeyBOQOGHSZYOCICC-DXBBTUNJSA-N
MW354.47 g/mol
LogP3.01
Rot. Bonds6

About [(3S,3aR,6R,6aS)-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-dibenzyl-methylazanium

[(3S,3aR,6R,6aS)-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-dibenzyl-methylazanium (PubChem CID 102210900) has the molecular formula C22H28NO3+ and a molecular weight of 354.47 g/mol. Its IUPAC name is [(3S,3aR,6R,6aS)-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-dibenzyl-methylazanium.

Molecular Properties

Compound Name[(3S,3aR,6R,6aS)-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-dibenzyl-methylazanium
PubChem CID102210900
Molecular FormulaC22H28NO3+
Molecular Weight354.47 g/mol
Exact Mass354.21
IUPAC Name[(3S,3aR,6R,6aS)-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-dibenzyl-methylazanium
SMILESCO[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2[N+](C)(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C22H28NO3/c1-23(13-17-9-5-3-6-10-17,14-18-11-7-4-8-12-18)19-15-25-22-20(24-2)16-26-21(19)22/h3-12,19-22H,13-16H2,1-2H3/q+1/t19-,20+,21+,22+/m0/s1
InChIKeyBOQOGHSZYOCICC-DXBBTUNJSA-N
XLogP3.01
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [(3S,3aR,6R,6aS)-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-dibenzyl-methylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,6R,6aS)-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-dibenzyl-methylazanium?
The IUPAC name of [(3S,3aR,6R,6aS)-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-dibenzyl-methylazanium (CID 102210900) is [(3S,3aR,6R,6aS)-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-dibenzyl-methylazanium.
What is the SMILES notation for [(3S,3aR,6R,6aS)-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-dibenzyl-methylazanium?
The canonical SMILES for [(3S,3aR,6R,6aS)-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-dibenzyl-methylazanium is CO[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2[N+](C)(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of [(3S,3aR,6R,6aS)-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-dibenzyl-methylazanium?
The InChIKey is BOQOGHSZYOCICC-DXBBTUNJSA-N. The full InChI is InChI=1S/C22H28NO3/c1-23(13-17-9-5-3-6-10-17,14-18-11-7-4-8-12-18)19-15-25-22-20(24-2)16-26-21(19)22/h3-12,19-22H,13-16H2,1-2H3/q+1/t19-,20+,21+,22+/m0/s1.
What are the key properties of [(3S,3aR,6R,6aS)-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-dibenzyl-methylazanium?
[(3S,3aR,6R,6aS)-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-dibenzyl-methylazanium has a molecular weight of 354.47 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,6R,6aS)-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-dibenzyl-methylazanium is sourced from PubChem (CID 102210900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).