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

C16H20O2Se — CID 10914274

IUPAC(3S,3aR,6R,7aS)-3,6-dimethyl-3-phenylselanyl-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-one
SMILESC[C@@H]1CC[C@@H]2[C@H](C1)OC(=O)[C@@]2(C)[Se]c1ccccc1
InChIInChI=1S/C16H20O2Se/c1-11-8-9-13-14(10-11)18-15(17)16(13,2)19-12-6-4-3-5-7-12/h3-7,11,13-14H,8-10H2,1-2H3/t11-,13-,14+,16+/m1/s1
InChIKeyGYAKFRGIDPTILZ-UYHMYPTGSA-N
MW323.29 g/mol
LogP2.56
Rot. Bonds2

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

(3S,3aR,6R,7aS)-3,6-dimethyl-3-phenylselanyl-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-one (PubChem CID 10914274) has the molecular formula C16H20O2Se and a molecular weight of 323.29 g/mol. Its IUPAC name is (3S,3aR,6R,7aS)-3,6-dimethyl-3-phenylselanyl-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-one.

Molecular Properties

Compound Name(3S,3aR,6R,7aS)-3,6-dimethyl-3-phenylselanyl-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-one
PubChem CID10914274
Molecular FormulaC16H20O2Se
Molecular Weight323.29 g/mol
Exact Mass324.06
IUPAC Name(3S,3aR,6R,7aS)-3,6-dimethyl-3-phenylselanyl-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-one
SMILESC[C@@H]1CC[C@@H]2[C@H](C1)OC(=O)[C@@]2(C)[Se]c1ccccc1
InChIInChI=1S/C16H20O2Se/c1-11-8-9-13-14(10-11)18-15(17)16(13,2)19-12-6-4-3-5-7-12/h3-7,11,13-14H,8-10H2,1-2H3/t11-,13-,14+,16+/m1/s1
InChIKeyGYAKFRGIDPTILZ-UYHMYPTGSA-N
XLogP2.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.29
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S,3aR,6R,7aS)-3,6-dimethyl-3-phenylselanyl-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(-)-Menthyl phenylacetate
CID 9993505
(5-Methyl-2-propan-2-ylcyclohexyl) 2-[4-(2-methylpropyl)phenyl]propanoate
CID 68122021
(3R,4R)-3,4-dibenzyloxolan-2-one
CID 11448508
2-Isopropyl-5-methylcyclohexyl phenylacetate
CID 102567
3-Oxo-6betaH-11beta-phenylselenoeudesm-1,4-dien-6,13-olide
CID 181841
(1R,3aR,8aS,9S,9aS)-1-methyl-9-[(E)-2-phenylethenyl]-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-3-one
CID 44432695
(1R,3aR,8aS,9S,9aS)-1-methyl-9-[(E)-2-(3-methylphenyl)ethenyl]-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-3-one
CID 44432696
(3aR,4S,7aS)-4-phenyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one
CID 90678135
(3aS,7S,7aR)-7-phenyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one
CID 90678138
(3aS,7S,7aS)-7-phenyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one
CID 90678142
(3R,4R)-4-benzyl-3-[(3-methylphenyl)methyl]oxolan-2-one
CID 137634709
(3R,4R)-4-benzyl-3-[(4-methylphenyl)methyl]oxolan-2-one
CID 137636216

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6R,7aS)-3,6-dimethyl-3-phenylselanyl-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-one?
The IUPAC name of (3S,3aR,6R,7aS)-3,6-dimethyl-3-phenylselanyl-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-one (CID 10914274) is (3S,3aR,6R,7aS)-3,6-dimethyl-3-phenylselanyl-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-one.
What is the SMILES notation for (3S,3aR,6R,7aS)-3,6-dimethyl-3-phenylselanyl-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-one?
The canonical SMILES for (3S,3aR,6R,7aS)-3,6-dimethyl-3-phenylselanyl-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-one is C[C@@H]1CC[C@@H]2[C@H](C1)OC(=O)[C@@]2(C)[Se]c1ccccc1.
What is the InChIKey of (3S,3aR,6R,7aS)-3,6-dimethyl-3-phenylselanyl-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-one?
The InChIKey is GYAKFRGIDPTILZ-UYHMYPTGSA-N. The full InChI is InChI=1S/C16H20O2Se/c1-11-8-9-13-14(10-11)18-15(17)16(13,2)19-12-6-4-3-5-7-12/h3-7,11,13-14H,8-10H2,1-2H3/t11-,13-,14+,16+/m1/s1.
What are the key properties of (3S,3aR,6R,7aS)-3,6-dimethyl-3-phenylselanyl-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-one?
(3S,3aR,6R,7aS)-3,6-dimethyl-3-phenylselanyl-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-one has a molecular weight of 323.29 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,6R,7aS)-3,6-dimethyl-3-phenylselanyl-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-one is sourced from PubChem (CID 10914274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).