8-methyl-2-phenyl-2,3,4a,5,6,7,8,8a-octahydroselenochromen-4-one

C16H20OSe — CID 138058998

IUPAC8-methyl-2-phenyl-2,3,4a,5,6,7,8,8a-octahydroselenochromen-4-one
SMILESCC1CCCC2C(=O)CC(c3ccccc3)[Se]C12
InChIInChI=1S/C16H20OSe/c1-11-6-5-9-13-14(17)10-15(18-16(11)13)12-7-3-2-4-8-12/h2-4,7-8,11,13,15-16H,5-6,9-10H2,1H3
InChIKeyHAZYGPOPNVUYST-UHFFFAOYSA-N
MW307.29 g/mol
LogP3.63
Rot. Bonds1

About 8-methyl-2-phenyl-2,3,4a,5,6,7,8,8a-octahydroselenochromen-4-one

8-methyl-2-phenyl-2,3,4a,5,6,7,8,8a-octahydroselenochromen-4-one (PubChem CID 138058998) has the molecular formula C16H20OSe and a molecular weight of 307.29 g/mol. Its IUPAC name is 8-methyl-2-phenyl-2,3,4a,5,6,7,8,8a-octahydroselenochromen-4-one.

Molecular Properties

Compound Name8-methyl-2-phenyl-2,3,4a,5,6,7,8,8a-octahydroselenochromen-4-one
PubChem CID138058998
Molecular FormulaC16H20OSe
Molecular Weight307.29 g/mol
Exact Mass308.07
IUPAC Name8-methyl-2-phenyl-2,3,4a,5,6,7,8,8a-octahydroselenochromen-4-one
SMILESCC1CCCC2C(=O)CC(c3ccccc3)[Se]C12
InChIInChI=1S/C16H20OSe/c1-11-6-5-9-13-14(17)10-15(18-16(11)13)12-7-3-2-4-8-12/h2-4,7-8,11,13,15-16H,5-6,9-10H2,1H3
InChIKeyHAZYGPOPNVUYST-UHFFFAOYSA-N
XLogP3.63
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.29
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-Methyl-1-phenyl-2-pentanone
CID 219672
3-Benzyl-4-heptanone
CID 5463905
1,1-Diphenylacetone
CID 69907
3-Phenylcyclohexanone
CID 273661
4-Phenylcyclohexanone
CID 78605
1-Phenyl-2-hexanone
CID 33191
2-Phenylcyclohexanone
CID 95592
1-Phenylhexan-3-one
CID 122502
1,5-Diphenylpentan-3-one
CID 21496
2-Hexanone, 6-phenyl-
CID 26530
1,2,3,4-Tetrahydro-1-methylnaphthalen-2-one
CID 98209
2-Benzylcyclohexan-1-one
CID 98945

Frequently Asked Questions

What is the IUPAC name of 8-methyl-2-phenyl-2,3,4a,5,6,7,8,8a-octahydroselenochromen-4-one?
The IUPAC name of 8-methyl-2-phenyl-2,3,4a,5,6,7,8,8a-octahydroselenochromen-4-one (CID 138058998) is 8-methyl-2-phenyl-2,3,4a,5,6,7,8,8a-octahydroselenochromen-4-one.
What is the SMILES notation for 8-methyl-2-phenyl-2,3,4a,5,6,7,8,8a-octahydroselenochromen-4-one?
The canonical SMILES for 8-methyl-2-phenyl-2,3,4a,5,6,7,8,8a-octahydroselenochromen-4-one is CC1CCCC2C(=O)CC(c3ccccc3)[Se]C12.
What is the InChIKey of 8-methyl-2-phenyl-2,3,4a,5,6,7,8,8a-octahydroselenochromen-4-one?
The InChIKey is HAZYGPOPNVUYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20OSe/c1-11-6-5-9-13-14(17)10-15(18-16(11)13)12-7-3-2-4-8-12/h2-4,7-8,11,13,15-16H,5-6,9-10H2,1H3.
What are the key properties of 8-methyl-2-phenyl-2,3,4a,5,6,7,8,8a-octahydroselenochromen-4-one?
8-methyl-2-phenyl-2,3,4a,5,6,7,8,8a-octahydroselenochromen-4-one has a molecular weight of 307.29 g/mol, XLogP of 3.63, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-2-phenyl-2,3,4a,5,6,7,8,8a-octahydroselenochromen-4-one is sourced from PubChem (CID 138058998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).