2,4-diphenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene

C21H24O — CID 3055531

IUPAC2,4-diphenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene
SMILESc1ccc(C2CC(c3ccccc3)C3CCCCC3O2)cc1
InChIInChI=1S/C21H24O/c1-3-9-16(10-4-1)19-15-21(17-11-5-2-6-12-17)22-20-14-8-7-13-18(19)20/h1-6,9-12,18-21H,7-8,13-15H2
InChIKeyFNRDGIXMRRWBJV-UHFFFAOYSA-N
MW292.42 g/mol
LogP5.49
Rot. Bonds2

About 2,4-diphenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene

2,4-diphenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene (PubChem CID 3055531) has the molecular formula C21H24O and a molecular weight of 292.42 g/mol. Its IUPAC name is 2,4-diphenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene.

Molecular Properties

Compound Name2,4-diphenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene
PubChem CID3055531
Molecular FormulaC21H24O
Molecular Weight292.42 g/mol
Exact Mass292.18
IUPAC Name2,4-diphenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene
SMILESc1ccc(C2CC(c3ccccc3)C3CCCCC3O2)cc1
InChIInChI=1S/C21H24O/c1-3-9-16(10-4-1)19-15-21(17-11-5-2-6-12-17)22-20-14-8-7-13-18(19)20/h1-6,9-12,18-21H,7-8,13-15H2
InChIKeyFNRDGIXMRRWBJV-UHFFFAOYSA-N
XLogP5.49
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.42
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,4-diphenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene?
The IUPAC name of 2,4-diphenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene (CID 3055531) is 2,4-diphenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene.
What is the SMILES notation for 2,4-diphenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene?
The canonical SMILES for 2,4-diphenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene is c1ccc(C2CC(c3ccccc3)C3CCCCC3O2)cc1.
What is the InChIKey of 2,4-diphenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene?
The InChIKey is FNRDGIXMRRWBJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O/c1-3-9-16(10-4-1)19-15-21(17-11-5-2-6-12-17)22-20-14-8-7-13-18(19)20/h1-6,9-12,18-21H,7-8,13-15H2.
What are the key properties of 2,4-diphenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene?
2,4-diphenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene has a molecular weight of 292.42 g/mol, XLogP of 5.49, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diphenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene is sourced from PubChem (CID 3055531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).