(3aR,9R,9aR)-9-(4-fluorophenyl)-1,3a,9,9a-tetrahydrocyclopenta[b]chromene

C18H15FO — CID 132849770

IUPAC(3aR,9R,9aR)-9-(4-fluorophenyl)-1,3a,9,9a-tetrahydrocyclopenta[b]chromene
SMILESFc1ccc([C@@H]2c3ccccc3O[C@@H]3C=CC[C@H]23)cc1
InChIInChI=1S/C18H15FO/c19-13-10-8-12(9-11-13)18-14-4-1-2-6-16(14)20-17-7-3-5-15(17)18/h1-4,6-11,15,17-18H,5H2/t15-,17+,18+/m0/s1
InChIKeyCANZRTOVYSMFNF-CGTJXYLNSA-N
MW266.32 g/mol
LogP4.29
Rot. Bonds1

About (3aR,9R,9aR)-9-(4-fluorophenyl)-1,3a,9,9a-tetrahydrocyclopenta[b]chromene

(3aR,9R,9aR)-9-(4-fluorophenyl)-1,3a,9,9a-tetrahydrocyclopenta[b]chromene (PubChem CID 132849770) has the molecular formula C18H15FO and a molecular weight of 266.32 g/mol. Its IUPAC name is (3aR,9R,9aR)-9-(4-fluorophenyl)-1,3a,9,9a-tetrahydrocyclopenta[b]chromene.

Molecular Properties

Compound Name(3aR,9R,9aR)-9-(4-fluorophenyl)-1,3a,9,9a-tetrahydrocyclopenta[b]chromene
PubChem CID132849770
Molecular FormulaC18H15FO
Molecular Weight266.32 g/mol
Exact Mass266.11
IUPAC Name(3aR,9R,9aR)-9-(4-fluorophenyl)-1,3a,9,9a-tetrahydrocyclopenta[b]chromene
SMILESFc1ccc([C@@H]2c3ccccc3O[C@@H]3C=CC[C@H]23)cc1
InChIInChI=1S/C18H15FO/c19-13-10-8-12(9-11-13)18-14-4-1-2-6-16(14)20-17-7-3-5-15(17)18/h1-4,6-11,15,17-18H,5H2/t15-,17+,18+/m0/s1
InChIKeyCANZRTOVYSMFNF-CGTJXYLNSA-N
XLogP4.29
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2R,4R)-2-(4-fluorophenyl)-3,4-dihydro-2H-chromen-4-ol
CID 92935775
4-(4-fluorophenyl)-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide
CID 171776374
(3aR,4S,9bR)-4-(4-fluorophenyl)-6-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 29144602
(3aS,4S,9bR)-6-ethyl-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126181352
(3aR,4R,9bR)-6-bromo-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 29144432
(4R,5S)-5-(4-fluorophenyl)-3-methylidene-4-phenyloxolan-2-one
CID 11357655
2-(4-fluorophenyl)-2,5-dihydrofuran
CID 11126603
(1aR,7S,7aS)-1,1-dichloro-7-(4-fluorophenyl)-1a-thiophen-2-yl-7,7a-dihydrocyclopropa[b]chromene
CID 98065115
1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran
CID 14230259
4-(4-fluorophenyl)-3,4-dihydro-1H-isochromene-3-carbonitrile
CID 57309362
N,N-diphenyl-4a,9b-dihydrodibenzofuran-1-amine
CID 164737748
(3aR,4S,9bR)-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
CID 7194667

Frequently Asked Questions

What is the IUPAC name of (3aR,9R,9aR)-9-(4-fluorophenyl)-1,3a,9,9a-tetrahydrocyclopenta[b]chromene?
The IUPAC name of (3aR,9R,9aR)-9-(4-fluorophenyl)-1,3a,9,9a-tetrahydrocyclopenta[b]chromene (CID 132849770) is (3aR,9R,9aR)-9-(4-fluorophenyl)-1,3a,9,9a-tetrahydrocyclopenta[b]chromene.
What is the SMILES notation for (3aR,9R,9aR)-9-(4-fluorophenyl)-1,3a,9,9a-tetrahydrocyclopenta[b]chromene?
The canonical SMILES for (3aR,9R,9aR)-9-(4-fluorophenyl)-1,3a,9,9a-tetrahydrocyclopenta[b]chromene is Fc1ccc([C@@H]2c3ccccc3O[C@@H]3C=CC[C@H]23)cc1.
What is the InChIKey of (3aR,9R,9aR)-9-(4-fluorophenyl)-1,3a,9,9a-tetrahydrocyclopenta[b]chromene?
The InChIKey is CANZRTOVYSMFNF-CGTJXYLNSA-N. The full InChI is InChI=1S/C18H15FO/c19-13-10-8-12(9-11-13)18-14-4-1-2-6-16(14)20-17-7-3-5-15(17)18/h1-4,6-11,15,17-18H,5H2/t15-,17+,18+/m0/s1.
What are the key properties of (3aR,9R,9aR)-9-(4-fluorophenyl)-1,3a,9,9a-tetrahydrocyclopenta[b]chromene?
(3aR,9R,9aR)-9-(4-fluorophenyl)-1,3a,9,9a-tetrahydrocyclopenta[b]chromene has a molecular weight of 266.32 g/mol, XLogP of 4.29, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9R,9aR)-9-(4-fluorophenyl)-1,3a,9,9a-tetrahydrocyclopenta[b]chromene is sourced from PubChem (CID 132849770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).