(1S,4S)-5-methyl-1-propan-2-yl-2-oxabicyclo[2.2.2]oct-5-ene

C11H18O — CID 639008

IUPAC(1S,4S)-5-methyl-1-propan-2-yl-2-oxabicyclo[2.2.2]oct-5-ene
SMILESCC1=C[C@@]2(C(C)C)CC[C@@H]1CO2
InChIInChI=1S/C11H18O/c1-8(2)11-5-4-10(7-12-11)9(3)6-11/h6,8,10H,4-5,7H2,1-3H3/t10-,11-/m1/s1
InChIKeyZBRQOGJMKMVNGK-GHMZBOCLSA-N
MW166.26 g/mol
LogP2.77
Rot. Bonds1

About (1S,4S)-5-methyl-1-propan-2-yl-2-oxabicyclo[2.2.2]oct-5-ene

(1S,4S)-5-methyl-1-propan-2-yl-2-oxabicyclo[2.2.2]oct-5-ene (PubChem CID 639008) has the molecular formula C11H18O and a molecular weight of 166.26 g/mol. Its IUPAC name is (1S,4S)-5-methyl-1-propan-2-yl-2-oxabicyclo[2.2.2]oct-5-ene.

Molecular Properties

Compound Name(1S,4S)-5-methyl-1-propan-2-yl-2-oxabicyclo[2.2.2]oct-5-ene
PubChem CID639008
Molecular FormulaC11H18O
Molecular Weight166.26 g/mol
Exact Mass166.14
IUPAC Name(1S,4S)-5-methyl-1-propan-2-yl-2-oxabicyclo[2.2.2]oct-5-ene
SMILESCC1=C[C@@]2(C(C)C)CC[C@@H]1CO2
InChIInChI=1S/C11H18O/c1-8(2)11-5-4-10(7-12-11)9(3)6-11/h6,8,10H,4-5,7H2,1-3H3/t10-,11-/m1/s1
InChIKeyZBRQOGJMKMVNGK-GHMZBOCLSA-N
XLogP2.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.26
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Dehydro-1,8-cineole
CID 523035
Bisabolene oxide
CID 56842615
Cabreuva oxide D
CID 21603104
Isodactyloxene
CID 24763559
Cabreuva oxide B
CID 15677814
Cabreuva oxide C
CID 21603100
(3S,4aS,8aS)-1,1,3,6-Tetramethyl-3-vinyl-3,4,4a,7,8,8a-hexahydro-1H-isochromene
CID 91700484
Dihydroedulan I
CID 91746670
Dihydroedulan II
CID 11030688
Oxidohimachalene
CID 71439330
[1R,3S,6R]-1,3,7,7-Tetramethyl-2-oxabicyclo[4,4,0]dec-9-ene
CID 6428308
(1S,4R)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]oct-5-ene
CID 11564505

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-5-methyl-1-propan-2-yl-2-oxabicyclo[2.2.2]oct-5-ene?
The IUPAC name of (1S,4S)-5-methyl-1-propan-2-yl-2-oxabicyclo[2.2.2]oct-5-ene (CID 639008) is (1S,4S)-5-methyl-1-propan-2-yl-2-oxabicyclo[2.2.2]oct-5-ene.
What is the SMILES notation for (1S,4S)-5-methyl-1-propan-2-yl-2-oxabicyclo[2.2.2]oct-5-ene?
The canonical SMILES for (1S,4S)-5-methyl-1-propan-2-yl-2-oxabicyclo[2.2.2]oct-5-ene is CC1=C[C@@]2(C(C)C)CC[C@@H]1CO2.
What is the InChIKey of (1S,4S)-5-methyl-1-propan-2-yl-2-oxabicyclo[2.2.2]oct-5-ene?
The InChIKey is ZBRQOGJMKMVNGK-GHMZBOCLSA-N. The full InChI is InChI=1S/C11H18O/c1-8(2)11-5-4-10(7-12-11)9(3)6-11/h6,8,10H,4-5,7H2,1-3H3/t10-,11-/m1/s1.
What are the key properties of (1S,4S)-5-methyl-1-propan-2-yl-2-oxabicyclo[2.2.2]oct-5-ene?
(1S,4S)-5-methyl-1-propan-2-yl-2-oxabicyclo[2.2.2]oct-5-ene has a molecular weight of 166.26 g/mol, XLogP of 2.77, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-5-methyl-1-propan-2-yl-2-oxabicyclo[2.2.2]oct-5-ene is sourced from PubChem (CID 639008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).