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

C13H18O3 — CID 24776721

IUPAC(1S,5R,8R)-1,5-dimethyl-8-[(E)-3-oxobut-1-enyl]-6-oxabicyclo[3.2.1]octan-3-one
SMILESCC(=O)/C=C/[C@@H]1[C@@]2(C)CO[C@]1(C)CC(=O)C2
InChIInChI=1S/C13H18O3/c1-9(14)4-5-11-12(2)6-10(15)7-13(11,3)16-8-12/h4-5,11H,6-8H2,1-3H3/b5-4+/t11-,12-,13-/m1/s1
InChIKeyLYMNQFZEIGCRGT-GDNMSKEOSA-N
MW222.28 g/mol
LogP1.91
Rot. Bonds2

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

(1S,5R,8R)-1,5-dimethyl-8-[(E)-3-oxobut-1-enyl]-6-oxabicyclo[3.2.1]octan-3-one (PubChem CID 24776721) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is (1S,5R,8R)-1,5-dimethyl-8-[(E)-3-oxobut-1-enyl]-6-oxabicyclo[3.2.1]octan-3-one.

Molecular Properties

Compound Name(1S,5R,8R)-1,5-dimethyl-8-[(E)-3-oxobut-1-enyl]-6-oxabicyclo[3.2.1]octan-3-one
PubChem CID24776721
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name(1S,5R,8R)-1,5-dimethyl-8-[(E)-3-oxobut-1-enyl]-6-oxabicyclo[3.2.1]octan-3-one
SMILESCC(=O)/C=C/[C@@H]1[C@@]2(C)CO[C@]1(C)CC(=O)C2
InChIInChI=1S/C13H18O3/c1-9(14)4-5-11-12(2)6-10(15)7-13(11,3)16-8-12/h4-5,11H,6-8H2,1-3H3/b5-4+/t11-,12-,13-/m1/s1
InChIKeyLYMNQFZEIGCRGT-GDNMSKEOSA-N
XLogP1.91
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,8R)-1,5-dimethyl-8-[(E)-3-oxobut-1-enyl]-6-oxabicyclo[3.2.1]octan-3-one?
The IUPAC name of (1S,5R,8R)-1,5-dimethyl-8-[(E)-3-oxobut-1-enyl]-6-oxabicyclo[3.2.1]octan-3-one (CID 24776721) is (1S,5R,8R)-1,5-dimethyl-8-[(E)-3-oxobut-1-enyl]-6-oxabicyclo[3.2.1]octan-3-one.
What is the SMILES notation for (1S,5R,8R)-1,5-dimethyl-8-[(E)-3-oxobut-1-enyl]-6-oxabicyclo[3.2.1]octan-3-one?
The canonical SMILES for (1S,5R,8R)-1,5-dimethyl-8-[(E)-3-oxobut-1-enyl]-6-oxabicyclo[3.2.1]octan-3-one is CC(=O)/C=C/[C@@H]1[C@@]2(C)CO[C@]1(C)CC(=O)C2.
What is the InChIKey of (1S,5R,8R)-1,5-dimethyl-8-[(E)-3-oxobut-1-enyl]-6-oxabicyclo[3.2.1]octan-3-one?
The InChIKey is LYMNQFZEIGCRGT-GDNMSKEOSA-N. The full InChI is InChI=1S/C13H18O3/c1-9(14)4-5-11-12(2)6-10(15)7-13(11,3)16-8-12/h4-5,11H,6-8H2,1-3H3/b5-4+/t11-,12-,13-/m1/s1.
What are the key properties of (1S,5R,8R)-1,5-dimethyl-8-[(E)-3-oxobut-1-enyl]-6-oxabicyclo[3.2.1]octan-3-one?
(1S,5R,8R)-1,5-dimethyl-8-[(E)-3-oxobut-1-enyl]-6-oxabicyclo[3.2.1]octan-3-one has a molecular weight of 222.28 g/mol, XLogP of 1.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,8R)-1,5-dimethyl-8-[(E)-3-oxobut-1-enyl]-6-oxabicyclo[3.2.1]octan-3-one is sourced from PubChem (CID 24776721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).