methyl 2-methoxy-2-(10-phenylselanyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-9-yl)acetate

C20H20O4Se — CID 85350797

IUPACmethyl 2-methoxy-2-(10-phenylselanyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-9-yl)acetate
SMILESCOC(=O)C(OC)C1C2OC(c3ccccc32)C1[Se]c1ccccc1
InChIInChI=1S/C20H20O4Se/c1-22-18(20(21)23-2)15-16-13-10-6-7-11-14(13)17(24-16)19(15)25-12-8-4-3-5-9-12/h3-11,15-19H,1-2H3
InChIKeyQPVQLCWUWNKYPE-UHFFFAOYSA-N
MW403.34 g/mol
LogP2.43
Rot. Bonds5

About methyl 2-methoxy-2-(10-phenylselanyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-9-yl)acetate

methyl 2-methoxy-2-(10-phenylselanyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-9-yl)acetate (PubChem CID 85350797) has the molecular formula C20H20O4Se and a molecular weight of 403.34 g/mol. Its IUPAC name is methyl 2-methoxy-2-(10-phenylselanyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-9-yl)acetate.

Molecular Properties

Compound Namemethyl 2-methoxy-2-(10-phenylselanyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-9-yl)acetate
PubChem CID85350797
Molecular FormulaC20H20O4Se
Molecular Weight403.34 g/mol
Exact Mass404.05
IUPAC Namemethyl 2-methoxy-2-(10-phenylselanyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-9-yl)acetate
SMILESCOC(=O)C(OC)C1C2OC(c3ccccc32)C1[Se]c1ccccc1
InChIInChI=1S/C20H20O4Se/c1-22-18(20(21)23-2)15-16-13-10-6-7-11-14(13)17(24-16)19(15)25-12-8-4-3-5-9-12/h3-11,15-19H,1-2H3
InChIKeyQPVQLCWUWNKYPE-UHFFFAOYSA-N
XLogP2.43
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.34
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-methoxy-2-(10-phenylselanyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-9-yl)acetate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-phenylselanylpropanoate
CID 5323788
dimethyl 13-oxatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6,10-tetraene-10,11-dicarboxylate
CID 102242359
methyl (2S)-2-cyclohexyl-2-[(2R,3S)-3-phenylselanyloxolan-2-yl]oxyacetate
CID 12025659
3-methoxy-3-oxo-2-(9H-xanthen-9-yl)propanoic acid
CID 45357103
methyl (2R,3R,4S,5R)-5-ethyl-2-phenyl-4-phenylselanyloxolane-3-carboxylate
CID 100988123
(9R,10R)-9,10-di(propan-2-yl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 59070564
dimethyl 2-[[(3S,4R)-4-(phenylselanylmethyl)oxolan-3-yl]methyl]propanedioate
CID 15151593
methyl 4-cyano-2-methoxy-4-phenylselanylbutanoate
CID 15262419
methyl (3S,4R,5S)-5-ethyl-2,2-dimethyl-4-phenylselanyloxolane-3-carboxylate
CID 10688576
2-bromo-2-[2-(1-bromo-2-methoxy-2-oxoethyl)phenyl]acetic acid
CID 54556282
dimethyl 11-benzyl-14-oxa-11-azapentacyclo[6.5.1.02,7.09,13.010,12]tetradeca-2,4,6-triene-10,12-dicarboxylate
CID 101125503
(2R,4R)-3-oxa-11-azatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaene-11-carbonyl chloride
CID 92860598

Frequently Asked Questions

What is the IUPAC name of methyl 2-methoxy-2-(10-phenylselanyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-9-yl)acetate?
The IUPAC name of methyl 2-methoxy-2-(10-phenylselanyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-9-yl)acetate (CID 85350797) is methyl 2-methoxy-2-(10-phenylselanyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-9-yl)acetate.
What is the SMILES notation for methyl 2-methoxy-2-(10-phenylselanyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-9-yl)acetate?
The canonical SMILES for methyl 2-methoxy-2-(10-phenylselanyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-9-yl)acetate is COC(=O)C(OC)C1C2OC(c3ccccc32)C1[Se]c1ccccc1.
What is the InChIKey of methyl 2-methoxy-2-(10-phenylselanyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-9-yl)acetate?
The InChIKey is QPVQLCWUWNKYPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O4Se/c1-22-18(20(21)23-2)15-16-13-10-6-7-11-14(13)17(24-16)19(15)25-12-8-4-3-5-9-12/h3-11,15-19H,1-2H3.
What are the key properties of methyl 2-methoxy-2-(10-phenylselanyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-9-yl)acetate?
methyl 2-methoxy-2-(10-phenylselanyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-9-yl)acetate has a molecular weight of 403.34 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methoxy-2-(10-phenylselanyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-9-yl)acetate is sourced from PubChem (CID 85350797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).