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

C14H16O2Se — CID 11369911

IUPAC(3aS,7S,7aR)-7-phenylselanyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
SMILESO=C1OC[C@H]2CCC[C@H]([Se]c3ccccc3)[C@@H]12
InChIInChI=1S/C14H16O2Se/c15-14-13-10(9-16-14)5-4-8-12(13)17-11-6-2-1-3-7-11/h1-3,6-7,10,12-13H,4-5,8-9H2/t10-,12+,13+/m1/s1
InChIKeyRUNGOOPOHAMGNQ-WXHSDQCUSA-N
MW295.24 g/mol
LogP1.78
Rot. Bonds2

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

(3aS,7S,7aR)-7-phenylselanyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one (PubChem CID 11369911) has the molecular formula C14H16O2Se and a molecular weight of 295.24 g/mol. Its IUPAC name is (3aS,7S,7aR)-7-phenylselanyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3aS,7S,7aR)-7-phenylselanyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
PubChem CID11369911
Molecular FormulaC14H16O2Se
Molecular Weight295.24 g/mol
Exact Mass296.03
IUPAC Name(3aS,7S,7aR)-7-phenylselanyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
SMILESO=C1OC[C@H]2CCC[C@H]([Se]c3ccccc3)[C@@H]12
InChIInChI=1S/C14H16O2Se/c15-14-13-10(9-16-14)5-4-8-12(13)17-11-6-2-1-3-7-11/h1-3,6-7,10,12-13H,4-5,8-9H2/t10-,12+,13+/m1/s1
InChIKeyRUNGOOPOHAMGNQ-WXHSDQCUSA-N
XLogP1.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.24
LogP ≤ 51.78
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,7S,7aR)-7-phenylselanyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one?
The IUPAC name of (3aS,7S,7aR)-7-phenylselanyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one (CID 11369911) is (3aS,7S,7aR)-7-phenylselanyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one.
What is the SMILES notation for (3aS,7S,7aR)-7-phenylselanyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one?
The canonical SMILES for (3aS,7S,7aR)-7-phenylselanyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one is O=C1OC[C@H]2CCC[C@H]([Se]c3ccccc3)[C@@H]12.
What is the InChIKey of (3aS,7S,7aR)-7-phenylselanyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one?
The InChIKey is RUNGOOPOHAMGNQ-WXHSDQCUSA-N. The full InChI is InChI=1S/C14H16O2Se/c15-14-13-10(9-16-14)5-4-8-12(13)17-11-6-2-1-3-7-11/h1-3,6-7,10,12-13H,4-5,8-9H2/t10-,12+,13+/m1/s1.
What are the key properties of (3aS,7S,7aR)-7-phenylselanyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one?
(3aS,7S,7aR)-7-phenylselanyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one has a molecular weight of 295.24 g/mol, XLogP of 1.78, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7S,7aR)-7-phenylselanyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one is sourced from PubChem (CID 11369911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).