(1S,4R,5S)-1-but-3-enyl-7-methyl-4-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one

C15H22O2 — CID 11680259

IUPAC(1S,4R,5S)-1-but-3-enyl-7-methyl-4-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESC=CCC[C@]12CC(=O)[C@H](C(C)C)[C@H](C=C1C)O2
InChIInChI=1S/C15H22O2/c1-5-6-7-15-9-12(16)14(10(2)3)13(17-15)8-11(15)4/h5,8,10,13-14H,1,6-7,9H2,2-4H3/t13-,14-,15-/m0/s1
InChIKeyHJCJFKNTTXOHDA-KKUMJFAQSA-N
MW234.34 g/mol
LogP3.28
Rot. Bonds4

About (1S,4R,5S)-1-but-3-enyl-7-methyl-4-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one

(1S,4R,5S)-1-but-3-enyl-7-methyl-4-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one (PubChem CID 11680259) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (1S,4R,5S)-1-but-3-enyl-7-methyl-4-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name(1S,4R,5S)-1-but-3-enyl-7-methyl-4-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one
PubChem CID11680259
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(1S,4R,5S)-1-but-3-enyl-7-methyl-4-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESC=CCC[C@]12CC(=O)[C@H](C(C)C)[C@H](C=C1C)O2
InChIInChI=1S/C15H22O2/c1-5-6-7-15-9-12(16)14(10(2)3)13(17-15)8-11(15)4/h5,8,10,13-14H,1,6-7,9H2,2-4H3/t13-,14-,15-/m0/s1
InChIKeyHJCJFKNTTXOHDA-KKUMJFAQSA-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,4R,5S)-1-but-3-enyl-7-methyl-4-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one with MolForge

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Launch Full Analysis

Related Compounds

Davanone
CID 519782
Davanone D
CID 88556
(1S,8S,9S,11S)-9,11-diethyl-3,7-dimethyl-12-oxatricyclo[6.3.1.01,6]dodec-6-en-10-one
CID 76308251
(1R,2R,5S,6R)-2,3-dimethyl-12-oxatricyclo[4.4.1.12,5]dodec-3-en-11-one
CID 76311899
(1R,2S,5S,6R)-2-acetyl-12-oxatricyclo[4.4.1.12,5]dodec-3-en-11-one
CID 76311900
(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,8S,9S,11S)-3,7,9,11-tetramethyl-12-oxatricyclo[6.3.1.01,6]dodec-6-en-10-one
CID 76329956
(2R)-2-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]-6-methylhept-5-en-3-one
CID 9837597
(2S)-2-[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]-6-methylhept-5-en-3-one
CID 102441807
8-Oxabicyclo[3.2.1]oct-6-en-3-one, 2,4-dimethyl-
CID 557211

Frequently Asked Questions

What is the IUPAC name of (1S,4R,5S)-1-but-3-enyl-7-methyl-4-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of (1S,4R,5S)-1-but-3-enyl-7-methyl-4-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one (CID 11680259) is (1S,4R,5S)-1-but-3-enyl-7-methyl-4-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one.
What is the SMILES notation for (1S,4R,5S)-1-but-3-enyl-7-methyl-4-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for (1S,4R,5S)-1-but-3-enyl-7-methyl-4-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one is C=CCC[C@]12CC(=O)[C@H](C(C)C)[C@H](C=C1C)O2.
What is the InChIKey of (1S,4R,5S)-1-but-3-enyl-7-methyl-4-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is HJCJFKNTTXOHDA-KKUMJFAQSA-N. The full InChI is InChI=1S/C15H22O2/c1-5-6-7-15-9-12(16)14(10(2)3)13(17-15)8-11(15)4/h5,8,10,13-14H,1,6-7,9H2,2-4H3/t13-,14-,15-/m0/s1.
What are the key properties of (1S,4R,5S)-1-but-3-enyl-7-methyl-4-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
(1S,4R,5S)-1-but-3-enyl-7-methyl-4-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,4R,5S)-1-but-3-enyl-7-methyl-4-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 11680259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).