7-phenylselanyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran

C14H18OSe — CID 12654992

IUPAC7-phenylselanyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran
SMILESc1ccc([Se]C2CCCC3CCOC32)cc1
InChIInChI=1S/C14H18OSe/c1-2-6-12(7-3-1)16-13-8-4-5-11-9-10-15-14(11)13/h1-3,6-7,11,13-14H,4-5,8-10H2
InChIKeyFITGTLBKKAZCHD-UHFFFAOYSA-N
MW281.26 g/mol
LogP2.39
Rot. Bonds2

About 7-phenylselanyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran

7-phenylselanyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran (PubChem CID 12654992) has the molecular formula C14H18OSe and a molecular weight of 281.26 g/mol. Its IUPAC name is 7-phenylselanyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran.

Molecular Properties

Compound Name7-phenylselanyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran
PubChem CID12654992
Molecular FormulaC14H18OSe
Molecular Weight281.26 g/mol
Exact Mass282.05
IUPAC Name7-phenylselanyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran
SMILESc1ccc([Se]C2CCCC3CCOC32)cc1
InChIInChI=1S/C14H18OSe/c1-2-6-12(7-3-1)16-13-8-4-5-11-9-10-15-14(11)13/h1-3,6-7,11,13-14H,4-5,8-10H2
InChIKeyFITGTLBKKAZCHD-UHFFFAOYSA-N
XLogP2.39
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 52.39
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 7-phenylselanyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran?
The IUPAC name of 7-phenylselanyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran (CID 12654992) is 7-phenylselanyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran.
What is the SMILES notation for 7-phenylselanyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran?
The canonical SMILES for 7-phenylselanyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran is c1ccc([Se]C2CCCC3CCOC32)cc1.
What is the InChIKey of 7-phenylselanyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran?
The InChIKey is FITGTLBKKAZCHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18OSe/c1-2-6-12(7-3-1)16-13-8-4-5-11-9-10-15-14(11)13/h1-3,6-7,11,13-14H,4-5,8-10H2.
What are the key properties of 7-phenylselanyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran?
7-phenylselanyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran has a molecular weight of 281.26 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-phenylselanyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran is sourced from PubChem (CID 12654992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).