(2S,3aS,7aR)-2-(phenylselanylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran

C15H20OSe — CID 101007954

IUPAC(2S,3aS,7aR)-2-(phenylselanylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran
SMILESc1ccc([Se]C[C@@H]2C[C@@H]3CCCC[C@H]3O2)cc1
InChIInChI=1S/C15H20OSe/c1-2-7-14(8-3-1)17-11-13-10-12-6-4-5-9-15(12)16-13/h1-3,7-8,12-13,15H,4-6,9-11H2/t12-,13-,15+/m0/s1
InChIKeyMARMJCZKNUKENR-KCQAQPDRSA-N
MW295.28 g/mol
LogP2.78
Rot. Bonds3

About (2S,3aS,7aR)-2-(phenylselanylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran

(2S,3aS,7aR)-2-(phenylselanylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran (PubChem CID 101007954) has the molecular formula C15H20OSe and a molecular weight of 295.28 g/mol. Its IUPAC name is (2S,3aS,7aR)-2-(phenylselanylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran.

Molecular Properties

Compound Name(2S,3aS,7aR)-2-(phenylselanylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran
PubChem CID101007954
Molecular FormulaC15H20OSe
Molecular Weight295.28 g/mol
Exact Mass296.07
IUPAC Name(2S,3aS,7aR)-2-(phenylselanylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran
SMILESc1ccc([Se]C[C@@H]2C[C@@H]3CCCC[C@H]3O2)cc1
InChIInChI=1S/C15H20OSe/c1-2-7-14(8-3-1)17-11-13-10-12-6-4-5-9-15(12)16-13/h1-3,7-8,12-13,15H,4-6,9-11H2/t12-,13-,15+/m0/s1
InChIKeyMARMJCZKNUKENR-KCQAQPDRSA-N
XLogP2.78
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.28
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (2S,3aS,7aR)-2-(phenylselanylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran?
The IUPAC name of (2S,3aS,7aR)-2-(phenylselanylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran (CID 101007954) is (2S,3aS,7aR)-2-(phenylselanylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran.
What is the SMILES notation for (2S,3aS,7aR)-2-(phenylselanylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran?
The canonical SMILES for (2S,3aS,7aR)-2-(phenylselanylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran is c1ccc([Se]C[C@@H]2C[C@@H]3CCCC[C@H]3O2)cc1.
What is the InChIKey of (2S,3aS,7aR)-2-(phenylselanylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran?
The InChIKey is MARMJCZKNUKENR-KCQAQPDRSA-N. The full InChI is InChI=1S/C15H20OSe/c1-2-7-14(8-3-1)17-11-13-10-12-6-4-5-9-15(12)16-13/h1-3,7-8,12-13,15H,4-6,9-11H2/t12-,13-,15+/m0/s1.
What are the key properties of (2S,3aS,7aR)-2-(phenylselanylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran?
(2S,3aS,7aR)-2-(phenylselanylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran has a molecular weight of 295.28 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,7aR)-2-(phenylselanylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran is sourced from PubChem (CID 101007954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).