(1S,5R)-6-(5-phenylpent-1-enyl)bicyclo[3.1.0]hexan-3-one

C17H20O — CID 54289120

IUPAC(1S,5R)-6-(5-phenylpent-1-enyl)bicyclo[3.1.0]hexan-3-one
SMILESO=C1C[C@@H]2C(C=CCCCc3ccccc3)[C@@H]2C1
InChIInChI=1S/C17H20O/c18-14-11-16-15(17(16)12-14)10-6-2-5-9-13-7-3-1-4-8-13/h1,3-4,6-8,10,15-17H,2,5,9,11-12H2/t15?,16-,17+
InChIKeyRWGJRAGFHLZYSL-ALOPSCKCSA-N
MW240.35 g/mol
LogP3.79
Rot. Bonds5

About (1S,5R)-6-(5-phenylpent-1-enyl)bicyclo[3.1.0]hexan-3-one

(1S,5R)-6-(5-phenylpent-1-enyl)bicyclo[3.1.0]hexan-3-one (PubChem CID 54289120) has the molecular formula C17H20O and a molecular weight of 240.35 g/mol. Its IUPAC name is (1S,5R)-6-(5-phenylpent-1-enyl)bicyclo[3.1.0]hexan-3-one.

Molecular Properties

Compound Name(1S,5R)-6-(5-phenylpent-1-enyl)bicyclo[3.1.0]hexan-3-one
PubChem CID54289120
Molecular FormulaC17H20O
Molecular Weight240.35 g/mol
Exact Mass240.15
IUPAC Name(1S,5R)-6-(5-phenylpent-1-enyl)bicyclo[3.1.0]hexan-3-one
SMILESO=C1C[C@@H]2C(C=CCCCc3ccccc3)[C@@H]2C1
InChIInChI=1S/C17H20O/c18-14-11-16-15(17(16)12-14)10-6-2-5-9-13-7-3-1-4-8-13/h1,3-4,6-8,10,15-17H,2,5,9,11-12H2/t15?,16-,17+
InChIKeyRWGJRAGFHLZYSL-ALOPSCKCSA-N
XLogP3.79
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-7-[(1R,3R)-3-hydroxy-5-oxo-2-[(E)-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoic acid
CID 10177191
2-[(E)-5-phenylpent-1-enyl]oxane
CID 10242966
(E)-6-phenylhex-2-enal
CID 5368478
[(E)-5-bromopent-4-enyl]benzene
CID 15076450
(4S)-2,2-dimethyl-4-[(E)-5-phenylpent-1-enyl]-1,3-dioxolane
CID 11172648
[(E)-4-cyclopropylbut-3-enyl]benzene
CID 169432340
5-phenylpent-1-ene-1-sulfonic acid
CID 54140534
(Z)-8-[(1R,2S)-2-[(E)-5-phenylpent-1-enyl]cyclopentyl]oct-6-en-2-one
CID 129189388
(Z)-7-[(1S,2S,3S,5R)-3,5-dihydroxy-2-[(E)-5-phenylpent-1-enyl]cyclopentyl]-N-ethylhept-5-enamide
CID 174048671
(1R,5S)-8-(4-phenylbutyl)-8-azabicyclo[3.2.1]octan-3-one
CID 11777243
heptadec-4-enylbenzene
CID 173163087
dodec-4-enylbenzene
CID 54018856

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-6-(5-phenylpent-1-enyl)bicyclo[3.1.0]hexan-3-one?
The IUPAC name of (1S,5R)-6-(5-phenylpent-1-enyl)bicyclo[3.1.0]hexan-3-one (CID 54289120) is (1S,5R)-6-(5-phenylpent-1-enyl)bicyclo[3.1.0]hexan-3-one.
What is the SMILES notation for (1S,5R)-6-(5-phenylpent-1-enyl)bicyclo[3.1.0]hexan-3-one?
The canonical SMILES for (1S,5R)-6-(5-phenylpent-1-enyl)bicyclo[3.1.0]hexan-3-one is O=C1C[C@@H]2C(C=CCCCc3ccccc3)[C@@H]2C1.
What is the InChIKey of (1S,5R)-6-(5-phenylpent-1-enyl)bicyclo[3.1.0]hexan-3-one?
The InChIKey is RWGJRAGFHLZYSL-ALOPSCKCSA-N. The full InChI is InChI=1S/C17H20O/c18-14-11-16-15(17(16)12-14)10-6-2-5-9-13-7-3-1-4-8-13/h1,3-4,6-8,10,15-17H,2,5,9,11-12H2/t15?,16-,17+.
What are the key properties of (1S,5R)-6-(5-phenylpent-1-enyl)bicyclo[3.1.0]hexan-3-one?
(1S,5R)-6-(5-phenylpent-1-enyl)bicyclo[3.1.0]hexan-3-one has a molecular weight of 240.35 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-6-(5-phenylpent-1-enyl)bicyclo[3.1.0]hexan-3-one is sourced from PubChem (CID 54289120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).