(1S,2R,4S,5R)-2-benzyl-4-butyl-8-oxabicyclo[3.2.1]oct-6-en-3-one

C18H22O2 — CID 101485601

IUPAC(1S,2R,4S,5R)-2-benzyl-4-butyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCCCC[C@@H]1C(=O)[C@H](Cc2ccccc2)[C@@H]2C=C[C@H]1O2
InChIInChI=1S/C18H22O2/c1-2-3-9-14-16-10-11-17(20-16)15(18(14)19)12-13-7-5-4-6-8-13/h4-8,10-11,14-17H,2-3,9,12H2,1H3/t14-,15+,16+,17-/m0/s1
InChIKeyZFQPPLRFLBTEOE-HZMVEIRTSA-N
MW270.37 g/mol
LogP3.56
Rot. Bonds5

About (1S,2R,4S,5R)-2-benzyl-4-butyl-8-oxabicyclo[3.2.1]oct-6-en-3-one

(1S,2R,4S,5R)-2-benzyl-4-butyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (PubChem CID 101485601) has the molecular formula C18H22O2 and a molecular weight of 270.37 g/mol. Its IUPAC name is (1S,2R,4S,5R)-2-benzyl-4-butyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name(1S,2R,4S,5R)-2-benzyl-4-butyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
PubChem CID101485601
Molecular FormulaC18H22O2
Molecular Weight270.37 g/mol
Exact Mass270.16
IUPAC Name(1S,2R,4S,5R)-2-benzyl-4-butyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCCCC[C@@H]1C(=O)[C@H](Cc2ccccc2)[C@@H]2C=C[C@H]1O2
InChIInChI=1S/C18H22O2/c1-2-3-9-14-16-10-11-17(20-16)15(18(14)19)12-13-7-5-4-6-8-13/h4-8,10-11,14-17H,2-3,9,12H2,1H3/t14-,15+,16+,17-/m0/s1
InChIKeyZFQPPLRFLBTEOE-HZMVEIRTSA-N
XLogP3.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,2R,4S,5R)-2-benzyl-4-butyl-8-oxabicyclo[3.2.1]oct-6-en-3-one with MolForge

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Related Compounds

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CID 246929
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CID 154724033
4,4-dimethyl-3-[(E)-2-phenylethenyl]-2-oxaspiro[5.5]undecane-1,5-dione
CID 5291593
2H-Pyran-2-acetic acid, tetrahydro-6-(10-phenyldecyl)-, methyl ester
CID 5273615
(5s)-5-Methoxy-1,7-diphenylhept-3-one
CID 26437440
3,5-Dimethyl-2,6-diphenyloxan-4-one
CID 326146
2-Phenyloxan-4-one
CID 18976535
4,4-Dimethyl-3-(2-phenylethenyl)-2-oxaspiro[5.5]undecane-1,5-dione
CID 2893981
(3R,4S)-3-(4-phenylbutyl)-4-propyloxetan-2-one
CID 155514049
Cis-2,6-Diphenyltetrahydropyrone
CID 388786
methyl 2-[(3S,4R,6R)-4,6-dimethyl-6-[(2E,4E)-6-phenylhexa-2,4-dien-2-yl]dioxan-3-yl]acetate
CID 44584728

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S,5R)-2-benzyl-4-butyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of (1S,2R,4S,5R)-2-benzyl-4-butyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (CID 101485601) is (1S,2R,4S,5R)-2-benzyl-4-butyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.
What is the SMILES notation for (1S,2R,4S,5R)-2-benzyl-4-butyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for (1S,2R,4S,5R)-2-benzyl-4-butyl-8-oxabicyclo[3.2.1]oct-6-en-3-one is CCCC[C@@H]1C(=O)[C@H](Cc2ccccc2)[C@@H]2C=C[C@H]1O2.
What is the InChIKey of (1S,2R,4S,5R)-2-benzyl-4-butyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is ZFQPPLRFLBTEOE-HZMVEIRTSA-N. The full InChI is InChI=1S/C18H22O2/c1-2-3-9-14-16-10-11-17(20-16)15(18(14)19)12-13-7-5-4-6-8-13/h4-8,10-11,14-17H,2-3,9,12H2,1H3/t14-,15+,16+,17-/m0/s1.
What are the key properties of (1S,2R,4S,5R)-2-benzyl-4-butyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
(1S,2R,4S,5R)-2-benzyl-4-butyl-8-oxabicyclo[3.2.1]oct-6-en-3-one has a molecular weight of 270.37 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S,5R)-2-benzyl-4-butyl-8-oxabicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 101485601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).