(1S,2R,5R)-2-but-3-enyl-1-methyl-5-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one

C15H22O2 — CID 53253441

IUPAC(1S,2R,5R)-2-but-3-enyl-1-methyl-5-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESC=CCC[C@H]1C(=O)C[C@@]2(C(C)C)C=C[C@]1(C)O2
InChIInChI=1S/C15H22O2/c1-5-6-7-12-13(16)10-15(11(2)3)9-8-14(12,4)17-15/h5,8-9,11-12H,1,6-7,10H2,2-4H3/t12-,14-,15+/m0/s1
InChIKeyKBBFZTJHLZZUQC-AEGPPILISA-N
MW234.34 g/mol
LogP3.28
Rot. Bonds4

About (1S,2R,5R)-2-but-3-enyl-1-methyl-5-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one

(1S,2R,5R)-2-but-3-enyl-1-methyl-5-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one (PubChem CID 53253441) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (1S,2R,5R)-2-but-3-enyl-1-methyl-5-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name(1S,2R,5R)-2-but-3-enyl-1-methyl-5-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one
PubChem CID53253441
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(1S,2R,5R)-2-but-3-enyl-1-methyl-5-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESC=CCC[C@H]1C(=O)C[C@@]2(C(C)C)C=C[C@]1(C)O2
InChIInChI=1S/C15H22O2/c1-5-6-7-12-13(16)10-15(11(2)3)9-8-14(12,4)17-15/h5,8-9,11-12H,1,6-7,10H2,2-4H3/t12-,14-,15+/m0/s1
InChIKeyKBBFZTJHLZZUQC-AEGPPILISA-N
XLogP3.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,2R,5R)-2-but-3-enyl-1-methyl-5-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one with MolForge

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Launch Full Analysis

Related Compounds

(1R,2S,5S,6R)-2-ethyl-12-oxatricyclo[4.4.1.12,5]dodec-3-en-11-one
CID 76315445
(1R,2S,5S,6R)-2,5-dimethyl-12-oxatricyclo[4.4.1.12,5]dodec-3-en-11-one
CID 76315446
(1R,2S,5S,6R)-2-methyl-12-oxatricyclo[4.4.1.12,5]dodec-3-en-11-one
CID 76319126
(1S,5R)-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 642893
(1S,5R)-1-but-3-enyl-7-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 10750272
1,2,5-Trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 73192701
1,5-Dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 13534070
(1R,5R)-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 11829804
1,2,2-Trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 12922073
2-[(1S,2R,5S)-1,5-diethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-2-yl]acetaldehyde
CID 12983171
2-[(1S,2R,5S)-3-oxo-1,5-dipropyl-8-oxabicyclo[3.2.1]oct-6-en-2-yl]acetaldehyde
CID 12983172
(1R,5S)-1-methyl-2-methylidene-5-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 46919258

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R)-2-but-3-enyl-1-methyl-5-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of (1S,2R,5R)-2-but-3-enyl-1-methyl-5-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one (CID 53253441) is (1S,2R,5R)-2-but-3-enyl-1-methyl-5-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one.
What is the SMILES notation for (1S,2R,5R)-2-but-3-enyl-1-methyl-5-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for (1S,2R,5R)-2-but-3-enyl-1-methyl-5-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one is C=CCC[C@H]1C(=O)C[C@@]2(C(C)C)C=C[C@]1(C)O2.
What is the InChIKey of (1S,2R,5R)-2-but-3-enyl-1-methyl-5-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is KBBFZTJHLZZUQC-AEGPPILISA-N. The full InChI is InChI=1S/C15H22O2/c1-5-6-7-12-13(16)10-15(11(2)3)9-8-14(12,4)17-15/h5,8-9,11-12H,1,6-7,10H2,2-4H3/t12-,14-,15+/m0/s1.
What are the key properties of (1S,2R,5R)-2-but-3-enyl-1-methyl-5-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
(1S,2R,5R)-2-but-3-enyl-1-methyl-5-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one has a molecular weight of 234.34 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R)-2-but-3-enyl-1-methyl-5-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 53253441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).