1-[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-methylimidazol-3-ium

C17H21N2O3+ — CID 101489530

IUPAC1-[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-methylimidazol-3-ium
SMILESC[n+]1ccn([C@H]2CO[C@H]3[C@@H]2OC[C@H]3OCc2ccccc2)c1
InChIInChI=1S/C17H21N2O3/c1-18-7-8-19(12-18)14-10-21-17-15(11-22-16(14)17)20-9-13-5-3-2-4-6-13/h2-8,12,14-17H,9-11H2,1H3/q+1/t14-,15+,16+,17+/m0/s1
InChIKeyQASVDUYGDBCCEU-YLFCFFPRSA-N
MW301.37 g/mol
LogP1.24
Rot. Bonds4

About 1-[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-methylimidazol-3-ium

1-[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-methylimidazol-3-ium (PubChem CID 101489530) has the molecular formula C17H21N2O3+ and a molecular weight of 301.37 g/mol. Its IUPAC name is 1-[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-methylimidazol-3-ium.

Molecular Properties

Compound Name1-[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-methylimidazol-3-ium
PubChem CID101489530
Molecular FormulaC17H21N2O3+
Molecular Weight301.37 g/mol
Exact Mass301.15
IUPAC Name1-[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-methylimidazol-3-ium
SMILESC[n+]1ccn([C@H]2CO[C@H]3[C@@H]2OC[C@H]3OCc2ccccc2)c1
InChIInChI=1S/C17H21N2O3/c1-18-7-8-19(12-18)14-10-21-17-15(11-22-16(14)17)20-9-13-5-3-2-4-6-13/h2-8,12,14-17H,9-11H2,1H3/q+1/t14-,15+,16+,17+/m0/s1
InChIKeyQASVDUYGDBCCEU-YLFCFFPRSA-N
XLogP1.24
TPSA36.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-methylimidazol-3-ium with MolForge

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Related Compounds

(3R,3aR,6R,6aR)-3-phenylmethoxy-6-[(Z)-prop-1-enoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
CID 11033116
(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine
CID 45361682
[(2R,3R,4S,5R)-5-(3-methylimidazol-3-ium-1-yl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methanol
CID 90276914
1-[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-5-propan-2-yltetrazole
CID 11886100
2-[[(3R,3aR,6S,6aR)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]ethanol
CID 146629320
[(2R,3R,4S,5R)-5-(3-methylimidazol-3-ium-1-yl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methanol chloride
CID 90276913
[(3S,3aR,6S,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-dibenzyl-methylazanium
CID 102210903
(3S,3aR,6R,6aS)-N-phenyl-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine
CID 23256240
(3aR)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
CID 156643609
(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 14163116
[(3S,6R)-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-methylbenzenesulfonate
CID 88902214
[(3R,3aR,6R,6aR)-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-(hydroxymethyl)benzoate
CID 58151002

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-methylimidazol-3-ium?
The IUPAC name of 1-[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-methylimidazol-3-ium (CID 101489530) is 1-[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-methylimidazol-3-ium.
What is the SMILES notation for 1-[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-methylimidazol-3-ium?
The canonical SMILES for 1-[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-methylimidazol-3-ium is C[n+]1ccn([C@H]2CO[C@H]3[C@@H]2OC[C@H]3OCc2ccccc2)c1.
What is the InChIKey of 1-[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-methylimidazol-3-ium?
The InChIKey is QASVDUYGDBCCEU-YLFCFFPRSA-N. The full InChI is InChI=1S/C17H21N2O3/c1-18-7-8-19(12-18)14-10-21-17-15(11-22-16(14)17)20-9-13-5-3-2-4-6-13/h2-8,12,14-17H,9-11H2,1H3/q+1/t14-,15+,16+,17+/m0/s1.
What are the key properties of 1-[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-methylimidazol-3-ium?
1-[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-methylimidazol-3-ium has a molecular weight of 301.37 g/mol, XLogP of 1.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-methylimidazol-3-ium is sourced from PubChem (CID 101489530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).