(3aS,7R,7aR)-3-methyl-7-phenylselanyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one

C15H18O2Se — CID 5461813

IUPAC(3aS,7R,7aR)-3-methyl-7-phenylselanyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
SMILESCC1C(=O)O[C@H]2[C@H]([Se]c3ccccc3)CCC[C@@H]12
InChIInChI=1S/C15H18O2Se/c1-10-12-8-5-9-13(14(12)17-15(10)16)18-11-6-3-2-4-7-11/h2-4,6-7,10,12-14H,5,8-9H2,1H3/t10?,12-,13+,14+/m0/s1
InChIKeyCUJSMLRGTUUXRL-WTXCDKLGSA-N
MW309.27 g/mol
LogP2.17
Rot. Bonds2

About (3aS,7R,7aR)-3-methyl-7-phenylselanyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one

(3aS,7R,7aR)-3-methyl-7-phenylselanyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one (PubChem CID 5461813) has the molecular formula C15H18O2Se and a molecular weight of 309.27 g/mol. Its IUPAC name is (3aS,7R,7aR)-3-methyl-7-phenylselanyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one.

Molecular Properties

Compound Name(3aS,7R,7aR)-3-methyl-7-phenylselanyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
PubChem CID5461813
Molecular FormulaC15H18O2Se
Molecular Weight309.27 g/mol
Exact Mass310.05
IUPAC Name(3aS,7R,7aR)-3-methyl-7-phenylselanyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
SMILESCC1C(=O)O[C@H]2[C@H]([Se]c3ccccc3)CCC[C@@H]12
InChIInChI=1S/C15H18O2Se/c1-10-12-8-5-9-13(14(12)17-15(10)16)18-11-6-3-2-4-7-11/h2-4,6-7,10,12-14H,5,8-9H2,1H3/t10?,12-,13+,14+/m0/s1
InChIKeyCUJSMLRGTUUXRL-WTXCDKLGSA-N
XLogP2.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.27
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,7R,7aR)-3-methyl-7-phenylselanyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one?
The IUPAC name of (3aS,7R,7aR)-3-methyl-7-phenylselanyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one (CID 5461813) is (3aS,7R,7aR)-3-methyl-7-phenylselanyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one.
What is the SMILES notation for (3aS,7R,7aR)-3-methyl-7-phenylselanyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one?
The canonical SMILES for (3aS,7R,7aR)-3-methyl-7-phenylselanyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one is CC1C(=O)O[C@H]2[C@H]([Se]c3ccccc3)CCC[C@@H]12.
What is the InChIKey of (3aS,7R,7aR)-3-methyl-7-phenylselanyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one?
The InChIKey is CUJSMLRGTUUXRL-WTXCDKLGSA-N. The full InChI is InChI=1S/C15H18O2Se/c1-10-12-8-5-9-13(14(12)17-15(10)16)18-11-6-3-2-4-7-11/h2-4,6-7,10,12-14H,5,8-9H2,1H3/t10?,12-,13+,14+/m0/s1.
What are the key properties of (3aS,7R,7aR)-3-methyl-7-phenylselanyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one?
(3aS,7R,7aR)-3-methyl-7-phenylselanyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one has a molecular weight of 309.27 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7R,7aR)-3-methyl-7-phenylselanyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one is sourced from PubChem (CID 5461813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).