(1S,5R,8R)-8-[(E)-but-2-enyl]-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-3-one

C13H20O2 — CID 11447118

IUPAC(1S,5R,8R)-8-[(E)-but-2-enyl]-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-3-one
SMILESC/C=C/C[C@@H]1[C@@]2(C)CO[C@]1(C)CC(=O)C2
InChIInChI=1S/C13H20O2/c1-4-5-6-11-12(2)7-10(14)8-13(11,3)15-9-12/h4-5,11H,6-9H2,1-3H3/b5-4+/t11-,12-,13-/m1/s1
InChIKeyPMDVLXXNVOFYDW-GDNMSKEOSA-N
MW208.30 g/mol
LogP2.73
Rot. Bonds2

About (1S,5R,8R)-8-[(E)-but-2-enyl]-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-3-one

(1S,5R,8R)-8-[(E)-but-2-enyl]-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-3-one (PubChem CID 11447118) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is (1S,5R,8R)-8-[(E)-but-2-enyl]-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-3-one.

Molecular Properties

Compound Name(1S,5R,8R)-8-[(E)-but-2-enyl]-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-3-one
PubChem CID11447118
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name(1S,5R,8R)-8-[(E)-but-2-enyl]-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-3-one
SMILESC/C=C/C[C@@H]1[C@@]2(C)CO[C@]1(C)CC(=O)C2
InChIInChI=1S/C13H20O2/c1-4-5-6-11-12(2)7-10(14)8-13(11,3)15-9-12/h4-5,11H,6-9H2,1-3H3/b5-4+/t11-,12-,13-/m1/s1
InChIKeyPMDVLXXNVOFYDW-GDNMSKEOSA-N
XLogP2.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Cyclodehydroisolubimin
CID 119025632
Spiro[cyclopentane-1,8a(2)-[6]oxabicyclo[3.2.1]octan]-3a(2)-one, 5a(2)-methyl-3-(1-methylethenyl)-, (1R,1a(2)S,3R,5a(2)R)-rel-(-)-
CID 14258974
Annuionone B
CID 24776721
(-)-Annuionone B
CID 101417753
1,5-Dimethyl-8-(3-oxobut-1-enyl)-6-oxabicyclo[3.2.1]octan-3-one
CID 162944691
1,2,3,7,8,8a-Hexahydro-8-methylene-2-(1-methylethyl)-4H-1,4a-(epoxymethano)naphthalen-4-one
CID 155282
(E)-1-[(1R,2R,6S)-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl]but-2-en-1-one
CID 10954780
(E)-1-[(1S,2R,6R)-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl]but-2-en-1-one
CID 10965729
(E)-1-[(1R,2R,6S)-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl]pent-2-en-1-one
CID 134917614
(E)-1-(1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl)but-2-en-1-one
CID 23338076
1-(1,3,3-Trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl)but-2-en-1-one
CID 54314508
(1S,4S,5R)-1,4-dimethyl-2-prop-2-enyl-6-oxabicyclo[3.2.1]octane-3,7-dione
CID 58566925

Frequently Asked Questions

What is the IUPAC name of (1S,5R,8R)-8-[(E)-but-2-enyl]-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-3-one?
The IUPAC name of (1S,5R,8R)-8-[(E)-but-2-enyl]-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-3-one (CID 11447118) is (1S,5R,8R)-8-[(E)-but-2-enyl]-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-3-one.
What is the SMILES notation for (1S,5R,8R)-8-[(E)-but-2-enyl]-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-3-one?
The canonical SMILES for (1S,5R,8R)-8-[(E)-but-2-enyl]-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-3-one is C/C=C/C[C@@H]1[C@@]2(C)CO[C@]1(C)CC(=O)C2.
What is the InChIKey of (1S,5R,8R)-8-[(E)-but-2-enyl]-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-3-one?
The InChIKey is PMDVLXXNVOFYDW-GDNMSKEOSA-N. The full InChI is InChI=1S/C13H20O2/c1-4-5-6-11-12(2)7-10(14)8-13(11,3)15-9-12/h4-5,11H,6-9H2,1-3H3/b5-4+/t11-,12-,13-/m1/s1.
What are the key properties of (1S,5R,8R)-8-[(E)-but-2-enyl]-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-3-one?
(1S,5R,8R)-8-[(E)-but-2-enyl]-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-3-one has a molecular weight of 208.30 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,8R)-8-[(E)-but-2-enyl]-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-3-one is sourced from PubChem (CID 11447118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).