[(5R,6R,6aR)-6-(4-fluorophenyl)-3,3-dimethyl-1,5,6,6a-tetrahydrocyclopenta[c]furan-5-yl]-phenylmethanone

C22H21FO2 — CID 154715211

IUPAC[(5R,6R,6aR)-6-(4-fluorophenyl)-3,3-dimethyl-1,5,6,6a-tetrahydrocyclopenta[c]furan-5-yl]-phenylmethanone
SMILESCC1(C)OC[C@H]2C1=C[C@@H](C(=O)c1ccccc1)[C@@H]2c1ccc(F)cc1
InChIInChI=1S/C22H21FO2/c1-22(2)19-12-17(21(24)15-6-4-3-5-7-15)20(18(19)13-25-22)14-8-10-16(23)11-9-14/h3-12,17-18,20H,13H2,1-2H3/t17-,18+,20+/m1/s1
InChIKeyAWUKVZIWCORNGL-HBFSDRIKSA-N
MW336.41 g/mol
LogP4.77
Rot. Bonds3

About [(5R,6R,6aR)-6-(4-fluorophenyl)-3,3-dimethyl-1,5,6,6a-tetrahydrocyclopenta[c]furan-5-yl]-phenylmethanone

[(5R,6R,6aR)-6-(4-fluorophenyl)-3,3-dimethyl-1,5,6,6a-tetrahydrocyclopenta[c]furan-5-yl]-phenylmethanone (PubChem CID 154715211) has the molecular formula C22H21FO2 and a molecular weight of 336.41 g/mol. Its IUPAC name is [(5R,6R,6aR)-6-(4-fluorophenyl)-3,3-dimethyl-1,5,6,6a-tetrahydrocyclopenta[c]furan-5-yl]-phenylmethanone.

Molecular Properties

Compound Name[(5R,6R,6aR)-6-(4-fluorophenyl)-3,3-dimethyl-1,5,6,6a-tetrahydrocyclopenta[c]furan-5-yl]-phenylmethanone
PubChem CID154715211
Molecular FormulaC22H21FO2
Molecular Weight336.41 g/mol
Exact Mass336.15
IUPAC Name[(5R,6R,6aR)-6-(4-fluorophenyl)-3,3-dimethyl-1,5,6,6a-tetrahydrocyclopenta[c]furan-5-yl]-phenylmethanone
SMILESCC1(C)OC[C@H]2C1=C[C@@H](C(=O)c1ccccc1)[C@@H]2c1ccc(F)cc1
InChIInChI=1S/C22H21FO2/c1-22(2)19-12-17(21(24)15-6-4-3-5-7-15)20(18(19)13-25-22)14-8-10-16(23)11-9-14/h3-12,17-18,20H,13H2,1-2H3/t17-,18+,20+/m1/s1
InChIKeyAWUKVZIWCORNGL-HBFSDRIKSA-N
XLogP4.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-Oxaspiro(4.5)dec-3-en-2-one, 4-(4-fluorobenzoyl)-3-methyl-
CID 3070522
(4-Ethyl-3-phenyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl)-phenylmethanone
CID 73348953
[4-Ethyl-3-(3-fluorophenyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]-phenylmethanone
CID 73350521
[4-Ethyl-3-(2-fluorophenyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]-phenylmethanone
CID 73353498
[4-Ethyl-3-(4-fluorophenyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]-phenylmethanone
CID 73354990
2,2-Difluoro-3-(4-methylideneoxolan-3-yl)-1-phenylpropan-1-one
CID 10015070
5-(2-(Benzyloxy)propan-2-yl)-2-fluorobenzaldehyde
CID 137951580
4-(4-Fluorophenyl)-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one
CID 86065264
(4aS,7Z,11bS)-10-fluoro-4a-methyl-7-[(2-methylphenyl)methylidene]-1,11b-dihydrobenzo[d][1]benzoxepin-2-one
CID 135034926
(3R,3aR,7aR)-3-[1-(2-fluorophenyl)ethenyl]-7a-methyl-2,3,3a,4-tetrahydro-1-benzofuran-5-one
CID 138980223
(E)-3-[(1S,5R,6S)-6-(4-fluorophenyl)-2,2-dimethyl-3-oxabicyclo[3.1.0]hexan-1-yl]-1-phenylprop-2-en-1-one
CID 154714175
[(2S,3S)-3-fluoro-2-phenyloxolan-2-yl]-phenylmethanone
CID 176438645

Frequently Asked Questions

What is the IUPAC name of [(5R,6R,6aR)-6-(4-fluorophenyl)-3,3-dimethyl-1,5,6,6a-tetrahydrocyclopenta[c]furan-5-yl]-phenylmethanone?
The IUPAC name of [(5R,6R,6aR)-6-(4-fluorophenyl)-3,3-dimethyl-1,5,6,6a-tetrahydrocyclopenta[c]furan-5-yl]-phenylmethanone (CID 154715211) is [(5R,6R,6aR)-6-(4-fluorophenyl)-3,3-dimethyl-1,5,6,6a-tetrahydrocyclopenta[c]furan-5-yl]-phenylmethanone.
What is the SMILES notation for [(5R,6R,6aR)-6-(4-fluorophenyl)-3,3-dimethyl-1,5,6,6a-tetrahydrocyclopenta[c]furan-5-yl]-phenylmethanone?
The canonical SMILES for [(5R,6R,6aR)-6-(4-fluorophenyl)-3,3-dimethyl-1,5,6,6a-tetrahydrocyclopenta[c]furan-5-yl]-phenylmethanone is CC1(C)OC[C@H]2C1=C[C@@H](C(=O)c1ccccc1)[C@@H]2c1ccc(F)cc1.
What is the InChIKey of [(5R,6R,6aR)-6-(4-fluorophenyl)-3,3-dimethyl-1,5,6,6a-tetrahydrocyclopenta[c]furan-5-yl]-phenylmethanone?
The InChIKey is AWUKVZIWCORNGL-HBFSDRIKSA-N. The full InChI is InChI=1S/C22H21FO2/c1-22(2)19-12-17(21(24)15-6-4-3-5-7-15)20(18(19)13-25-22)14-8-10-16(23)11-9-14/h3-12,17-18,20H,13H2,1-2H3/t17-,18+,20+/m1/s1.
What are the key properties of [(5R,6R,6aR)-6-(4-fluorophenyl)-3,3-dimethyl-1,5,6,6a-tetrahydrocyclopenta[c]furan-5-yl]-phenylmethanone?
[(5R,6R,6aR)-6-(4-fluorophenyl)-3,3-dimethyl-1,5,6,6a-tetrahydrocyclopenta[c]furan-5-yl]-phenylmethanone has a molecular weight of 336.41 g/mol, XLogP of 4.77, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,6R,6aR)-6-(4-fluorophenyl)-3,3-dimethyl-1,5,6,6a-tetrahydrocyclopenta[c]furan-5-yl]-phenylmethanone is sourced from PubChem (CID 154715211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).