[(3aR,4S,6S,6aS)-2,2-dimethyl-6-phenyltellanylcarbonyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] benzoate

C21H20O6Te — CID 122173482

IUPAC[(3aR,4S,6S,6aS)-2,2-dimethyl-6-phenyltellanylcarbonyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] benzoate
SMILESCC1(C)O[C@H]2[C@H](OC(=O)c3ccccc3)O[C@H](C(=O)[Te]c3ccccc3)[C@H]2O1
InChIInChI=1S/C21H20O6Te/c1-21(2)26-15-16(19(23)28-14-11-7-4-8-12-14)24-20(17(15)27-21)25-18(22)13-9-5-3-6-10-13/h3-12,15-17,20H,1-2H3/t15-,16+,17-,20+/m1/s1
InChIKeyXJDJRZAGQMZHOJ-YZLZLFLDSA-N
MW495.99 g/mol
LogP1.64
Rot. Bonds5

About [(3aR,4S,6S,6aS)-2,2-dimethyl-6-phenyltellanylcarbonyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] benzoate

[(3aR,4S,6S,6aS)-2,2-dimethyl-6-phenyltellanylcarbonyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] benzoate (PubChem CID 122173482) has the molecular formula C21H20O6Te and a molecular weight of 495.99 g/mol. Its IUPAC name is [(3aR,4S,6S,6aS)-2,2-dimethyl-6-phenyltellanylcarbonyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] benzoate.

Molecular Properties

Compound Name[(3aR,4S,6S,6aS)-2,2-dimethyl-6-phenyltellanylcarbonyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] benzoate
PubChem CID122173482
Molecular FormulaC21H20O6Te
Molecular Weight495.99 g/mol
Exact Mass498.03
IUPAC Name[(3aR,4S,6S,6aS)-2,2-dimethyl-6-phenyltellanylcarbonyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] benzoate
SMILESCC1(C)O[C@H]2[C@H](OC(=O)c3ccccc3)O[C@H](C(=O)[Te]c3ccccc3)[C@H]2O1
InChIInChI=1S/C21H20O6Te/c1-21(2)26-15-16(19(23)28-14-11-7-4-8-12-14)24-20(17(15)27-21)25-18(22)13-9-5-3-6-10-13/h3-12,15-17,20H,1-2H3/t15-,16+,17-,20+/m1/s1
InChIKeyXJDJRZAGQMZHOJ-YZLZLFLDSA-N
XLogP1.64
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.99
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3aR,4S,6S,6aS)-2,2-dimethyl-6-phenyltellanylcarbonyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] benzoate with MolForge

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Related Compounds

[(3aR,4S,6R,6aS)-6-acetyloxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] benzoate
CID 11771621
[(3aS,4S,6S,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] benzoate
CID 97302276
[6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] benzoate
CID 570543
[(3aR,4R,6S,7aR)-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl] benzoate
CID 690974
[(3aR,4R,6R,7aS)-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl] benzoate
CID 124827627
[(1S,2S,6S,7S,8S,9R)-8-benzoyloxy-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl] benzoate
CID 101174582
[(3aR,4R,6S,7S,7aR)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] benzoate
CID 57220921
[(1S,3S,7R,9R)-8-acetyloxy-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-yl] benzoate
CID 139184888
[(1S,3R,7R,9S)-5,5,11,11-tetramethyl-8-oxo-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-yl] benzoate
CID 139184890
[(3aR,5R,6S,6aR)-5-cyano-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] benzoate
CID 11392114
[(3aS,4R,6R,6aS)-6-[(1R)-2-azido-1-methoxyethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] benzoate
CID 10570689
[(3aR,4S,7S,7aR)-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl] benzoate
CID 11173791

Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,6S,6aS)-2,2-dimethyl-6-phenyltellanylcarbonyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] benzoate?
The IUPAC name of [(3aR,4S,6S,6aS)-2,2-dimethyl-6-phenyltellanylcarbonyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] benzoate (CID 122173482) is [(3aR,4S,6S,6aS)-2,2-dimethyl-6-phenyltellanylcarbonyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] benzoate.
What is the SMILES notation for [(3aR,4S,6S,6aS)-2,2-dimethyl-6-phenyltellanylcarbonyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] benzoate?
The canonical SMILES for [(3aR,4S,6S,6aS)-2,2-dimethyl-6-phenyltellanylcarbonyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] benzoate is CC1(C)O[C@H]2[C@H](OC(=O)c3ccccc3)O[C@H](C(=O)[Te]c3ccccc3)[C@H]2O1.
What is the InChIKey of [(3aR,4S,6S,6aS)-2,2-dimethyl-6-phenyltellanylcarbonyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] benzoate?
The InChIKey is XJDJRZAGQMZHOJ-YZLZLFLDSA-N. The full InChI is InChI=1S/C21H20O6Te/c1-21(2)26-15-16(19(23)28-14-11-7-4-8-12-14)24-20(17(15)27-21)25-18(22)13-9-5-3-6-10-13/h3-12,15-17,20H,1-2H3/t15-,16+,17-,20+/m1/s1.
What are the key properties of [(3aR,4S,6S,6aS)-2,2-dimethyl-6-phenyltellanylcarbonyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] benzoate?
[(3aR,4S,6S,6aS)-2,2-dimethyl-6-phenyltellanylcarbonyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] benzoate has a molecular weight of 495.99 g/mol, XLogP of 1.64, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,6S,6aS)-2,2-dimethyl-6-phenyltellanylcarbonyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] benzoate is sourced from PubChem (CID 122173482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).