[(3aR,4R,6R,6aR)-2-oxo-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylcarbamoyl-triethylazanium

C20H29N2O6+ — CID 59290343

IUPAC[(3aR,4R,6R,6aR)-2-oxo-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylcarbamoyl-triethylazanium
SMILESCC[N+](CC)(CC)C(=O)NC[C@H]1O[C@@H](OCc2ccccc2)[C@@H]2OC(=O)O[C@@H]21
InChIInChI=1S/C20H28N2O6/c1-4-22(5-2,6-3)19(23)21-12-15-16-17(28-20(24)27-16)18(26-15)25-13-14-10-8-7-9-11-14/h7-11,15-18H,4-6,12-13H2,1-3H3/p+1/t15-,16-,17-,18-/m1/s1
InChIKeyGFWXPCXTXLMUGZ-BRSBDYLESA-O
MW393.46 g/mol
LogP2.42
Rot. Bonds8

About [(3aR,4R,6R,6aR)-2-oxo-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylcarbamoyl-triethylazanium

[(3aR,4R,6R,6aR)-2-oxo-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylcarbamoyl-triethylazanium (PubChem CID 59290343) has the molecular formula C20H29N2O6+ and a molecular weight of 393.46 g/mol. Its IUPAC name is [(3aR,4R,6R,6aR)-2-oxo-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylcarbamoyl-triethylazanium.

Molecular Properties

Compound Name[(3aR,4R,6R,6aR)-2-oxo-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylcarbamoyl-triethylazanium
PubChem CID59290343
Molecular FormulaC20H29N2O6+
Molecular Weight393.46 g/mol
Exact Mass393.20
IUPAC Name[(3aR,4R,6R,6aR)-2-oxo-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylcarbamoyl-triethylazanium
SMILESCC[N+](CC)(CC)C(=O)NC[C@H]1O[C@@H](OCc2ccccc2)[C@@H]2OC(=O)O[C@@H]21
InChIInChI=1S/C20H28N2O6/c1-4-22(5-2,6-3)19(23)21-12-15-16-17(28-20(24)27-16)18(26-15)25-13-14-10-8-7-9-11-14/h7-11,15-18H,4-6,12-13H2,1-3H3/p+1/t15-,16-,17-,18-/m1/s1
InChIKeyGFWXPCXTXLMUGZ-BRSBDYLESA-O
XLogP2.42
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3aR,4R,6R,6aR)-2-oxo-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylcarbamoyl-triethylazanium with MolForge

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

Launch Full Analysis

Related Compounds

benzyl (2S)-2-[[(2R)-2-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-(tert-butylcarbamoyl)amino]-4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]amino]propanoate
CID 139191109
benzyl N-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]carbamate
CID 348068
[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methanamine
CID 139238740
methyl 2-[[(3aR,6aR)-6-acetamido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl-phenylmethoxycarbonylamino]acetate
CID 392877
methyl 2-[[(3aR,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl-phenylmethoxycarbonylamino]acetate
CID 6712508
benzyl N-[[(4R,5S)-2,2-dimethyl-5-[(2R)-oxiran-2-yl]-1,3-dioxolan-4-yl]methyl]carbamate
CID 53247850
benzyl N-[(3S,3aS,6aS)-5-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamate
CID 101748108
methyl N-[(2R)-2-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azidoethyl]carbamate
CID 134838069
[[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methylamino]-cyclopenta-2,4-dien-1-ylidenemethanolate;cyclopenta-1,3-diene;iron(2+)
CID 139238734
3-C-(N-Benzyloxycarbonyl)aminomethyl-3-deoxy-1,2:5,6-di-\ O-isopropylidene-alpha-D-allofuranose
CID 168326395
N-[[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-2-(2-fluorophenyl)ethanamine
CID 11729093
benzyl (2R,3R,3aR,6aS)-2-methoxy-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate
CID 90661902

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6R,6aR)-2-oxo-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylcarbamoyl-triethylazanium?
The IUPAC name of [(3aR,4R,6R,6aR)-2-oxo-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylcarbamoyl-triethylazanium (CID 59290343) is [(3aR,4R,6R,6aR)-2-oxo-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylcarbamoyl-triethylazanium.
What is the SMILES notation for [(3aR,4R,6R,6aR)-2-oxo-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylcarbamoyl-triethylazanium?
The canonical SMILES for [(3aR,4R,6R,6aR)-2-oxo-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylcarbamoyl-triethylazanium is CC[N+](CC)(CC)C(=O)NC[C@H]1O[C@@H](OCc2ccccc2)[C@@H]2OC(=O)O[C@@H]21.
What is the InChIKey of [(3aR,4R,6R,6aR)-2-oxo-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylcarbamoyl-triethylazanium?
The InChIKey is GFWXPCXTXLMUGZ-BRSBDYLESA-O. The full InChI is InChI=1S/C20H28N2O6/c1-4-22(5-2,6-3)19(23)21-12-15-16-17(28-20(24)27-16)18(26-15)25-13-14-10-8-7-9-11-14/h7-11,15-18H,4-6,12-13H2,1-3H3/p+1/t15-,16-,17-,18-/m1/s1.
What are the key properties of [(3aR,4R,6R,6aR)-2-oxo-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylcarbamoyl-triethylazanium?
[(3aR,4R,6R,6aR)-2-oxo-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylcarbamoyl-triethylazanium has a molecular weight of 393.46 g/mol, XLogP of 2.42, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,6R,6aR)-2-oxo-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylcarbamoyl-triethylazanium is sourced from PubChem (CID 59290343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).