methyl (E,2S,3R)-3-hydroxy-5-phenyl-2-[[(1S,2S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]selanyl]pent-4-enoate

C22H28O4Se — CID 11351040

IUPACmethyl (E,2S,3R)-3-hydroxy-5-phenyl-2-[[(1S,2S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]selanyl]pent-4-enoate
SMILESCOC(=O)[C@@H]([Se][C@@H]1C(=O)[C@]2(C)CC[C@H]1C2(C)C)[C@H](O)/C=C/c1ccccc1
InChIInChI=1S/C22H28O4Se/c1-21(2)15-12-13-22(21,3)19(24)17(15)27-18(20(25)26-4)16(23)11-10-14-8-6-5-7-9-14/h5-11,15-18,23H,12-13H2,1-4H3/b11-10+/t15-,16-,17+,18+,22+/m1/s1
InChIKeyYRVVYIYYLWDYOR-OOTKOYFFSA-N
MW435.42 g/mol
LogP3.54
Rot. Bonds6

About methyl (E,2S,3R)-3-hydroxy-5-phenyl-2-[[(1S,2S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]selanyl]pent-4-enoate

methyl (E,2S,3R)-3-hydroxy-5-phenyl-2-[[(1S,2S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]selanyl]pent-4-enoate (PubChem CID 11351040) has the molecular formula C22H28O4Se and a molecular weight of 435.42 g/mol. Its IUPAC name is methyl (E,2S,3R)-3-hydroxy-5-phenyl-2-[[(1S,2S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]selanyl]pent-4-enoate.

Molecular Properties

Compound Namemethyl (E,2S,3R)-3-hydroxy-5-phenyl-2-[[(1S,2S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]selanyl]pent-4-enoate
PubChem CID11351040
Molecular FormulaC22H28O4Se
Molecular Weight435.42 g/mol
Exact Mass436.12
IUPAC Namemethyl (E,2S,3R)-3-hydroxy-5-phenyl-2-[[(1S,2S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]selanyl]pent-4-enoate
SMILESCOC(=O)[C@@H]([Se][C@@H]1C(=O)[C@]2(C)CC[C@H]1C2(C)C)[C@H](O)/C=C/c1ccccc1
InChIInChI=1S/C22H28O4Se/c1-21(2)15-12-13-22(21,3)19(24)17(15)27-18(20(25)26-4)16(23)11-10-14-8-6-5-7-9-14/h5-11,15-18,23H,12-13H2,1-4H3/b11-10+/t15-,16-,17+,18+,22+/m1/s1
InChIKeyYRVVYIYYLWDYOR-OOTKOYFFSA-N
XLogP3.54
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.42
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (E,2S,3R)-3-hydroxy-5-phenyl-2-[[(1S,2S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]selanyl]pent-4-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (E,2S,3R)-3-hydroxy-5-phenyl-2-[[(1S,2S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]selanyl]pent-4-enoate?
The IUPAC name of methyl (E,2S,3R)-3-hydroxy-5-phenyl-2-[[(1S,2S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]selanyl]pent-4-enoate (CID 11351040) is methyl (E,2S,3R)-3-hydroxy-5-phenyl-2-[[(1S,2S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]selanyl]pent-4-enoate.
What is the SMILES notation for methyl (E,2S,3R)-3-hydroxy-5-phenyl-2-[[(1S,2S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]selanyl]pent-4-enoate?
The canonical SMILES for methyl (E,2S,3R)-3-hydroxy-5-phenyl-2-[[(1S,2S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]selanyl]pent-4-enoate is COC(=O)[C@@H]([Se][C@@H]1C(=O)[C@]2(C)CC[C@H]1C2(C)C)[C@H](O)/C=C/c1ccccc1.
What is the InChIKey of methyl (E,2S,3R)-3-hydroxy-5-phenyl-2-[[(1S,2S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]selanyl]pent-4-enoate?
The InChIKey is YRVVYIYYLWDYOR-OOTKOYFFSA-N. The full InChI is InChI=1S/C22H28O4Se/c1-21(2)15-12-13-22(21,3)19(24)17(15)27-18(20(25)26-4)16(23)11-10-14-8-6-5-7-9-14/h5-11,15-18,23H,12-13H2,1-4H3/b11-10+/t15-,16-,17+,18+,22+/m1/s1.
What are the key properties of methyl (E,2S,3R)-3-hydroxy-5-phenyl-2-[[(1S,2S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]selanyl]pent-4-enoate?
methyl (E,2S,3R)-3-hydroxy-5-phenyl-2-[[(1S,2S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]selanyl]pent-4-enoate has a molecular weight of 435.42 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,2S,3R)-3-hydroxy-5-phenyl-2-[[(1S,2S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]selanyl]pent-4-enoate is sourced from PubChem (CID 11351040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).