(1S,4S,5R)-1,4-dimethyl-2-prop-2-enyl-6-oxabicyclo[3.2.1]octane-3,7-dione

C12H16O3 — CID 58566925

IUPAC(1S,4S,5R)-1,4-dimethyl-2-prop-2-enyl-6-oxabicyclo[3.2.1]octane-3,7-dione
SMILESC=CCC1C(=O)[C@@H](C)[C@H]2C[C@]1(C)C(=O)O2
InChIInChI=1S/C12H16O3/c1-4-5-8-10(13)7(2)9-6-12(8,3)11(14)15-9/h4,7-9H,1,5-6H2,2-3H3/t7-,8?,9+,12-/m0/s1
InChIKeyZLHRINJMHNPKAA-VFEWOTPESA-N
MW208.26 g/mol
LogP1.72
Rot. Bonds2

About (1S,4S,5R)-1,4-dimethyl-2-prop-2-enyl-6-oxabicyclo[3.2.1]octane-3,7-dione

(1S,4S,5R)-1,4-dimethyl-2-prop-2-enyl-6-oxabicyclo[3.2.1]octane-3,7-dione (PubChem CID 58566925) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is (1S,4S,5R)-1,4-dimethyl-2-prop-2-enyl-6-oxabicyclo[3.2.1]octane-3,7-dione.

Molecular Properties

Compound Name(1S,4S,5R)-1,4-dimethyl-2-prop-2-enyl-6-oxabicyclo[3.2.1]octane-3,7-dione
PubChem CID58566925
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name(1S,4S,5R)-1,4-dimethyl-2-prop-2-enyl-6-oxabicyclo[3.2.1]octane-3,7-dione
SMILESC=CCC1C(=O)[C@@H](C)[C@H]2C[C@]1(C)C(=O)O2
InChIInChI=1S/C12H16O3/c1-4-5-8-10(13)7(2)9-6-12(8,3)11(14)15-9/h4,7-9H,1,5-6H2,2-3H3/t7-,8?,9+,12-/m0/s1
InChIKeyZLHRINJMHNPKAA-VFEWOTPESA-N
XLogP1.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,4S,5R)-1,4-dimethyl-2-prop-2-enyl-6-oxabicyclo[3.2.1]octane-3,7-dione with MolForge

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Related Compounds

Callitrin
CID 14038380
6-Ethenyl-3,6-dimethyl-5-prop-1-en-2-yl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one
CID 14038379
(3S,3aR,5S,6R,7aR)-6-ethenyl-3,6-dimethyl-5-prop-1-en-2-yl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one
CID 163102713
5-ethenyl-3,5a-dimethyl-3a,4,4a,5,6,6a-hexahydro-3H-cyclopropa[f][1]benzofuran-2-one
CID 131849230
(3R,3aS,5S,6S,7aS)-6-ethenyl-3,6-dimethyl-5-prop-1-en-2-yl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one
CID 163102714
(3R,3aR,5S,6S,7aR)-6-ethenyl-3,6-dimethyl-5-prop-1-en-2-yl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one
CID 14038381
(3R,3aR,5S,6S,7aS)-6-ethenyl-3,6-dimethyl-5-prop-1-en-2-yl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one
CID 14038386
1-(1,3,3-Trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl)but-3-en-1-one
CID 21538345
(5R)-4,8-dimethyl-7-methylidene-6-oxabicyclo[3.2.1]octan-3-one
CID 58610466
1-(2,4,4-Trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl)but-3-en-1-one
CID 134236141
(1S,4S,5S)-1,4-dimethyl-2-prop-2-enyl-6-oxabicyclo[3.2.1]octane-3,7-dione
CID 173570966
(3aS,5R,6R,7aS)-6-ethenyl-6-methyl-5-prop-1-en-2-yl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one
CID 10680459

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R)-1,4-dimethyl-2-prop-2-enyl-6-oxabicyclo[3.2.1]octane-3,7-dione?
The IUPAC name of (1S,4S,5R)-1,4-dimethyl-2-prop-2-enyl-6-oxabicyclo[3.2.1]octane-3,7-dione (CID 58566925) is (1S,4S,5R)-1,4-dimethyl-2-prop-2-enyl-6-oxabicyclo[3.2.1]octane-3,7-dione.
What is the SMILES notation for (1S,4S,5R)-1,4-dimethyl-2-prop-2-enyl-6-oxabicyclo[3.2.1]octane-3,7-dione?
The canonical SMILES for (1S,4S,5R)-1,4-dimethyl-2-prop-2-enyl-6-oxabicyclo[3.2.1]octane-3,7-dione is C=CCC1C(=O)[C@@H](C)[C@H]2C[C@]1(C)C(=O)O2.
What is the InChIKey of (1S,4S,5R)-1,4-dimethyl-2-prop-2-enyl-6-oxabicyclo[3.2.1]octane-3,7-dione?
The InChIKey is ZLHRINJMHNPKAA-VFEWOTPESA-N. The full InChI is InChI=1S/C12H16O3/c1-4-5-8-10(13)7(2)9-6-12(8,3)11(14)15-9/h4,7-9H,1,5-6H2,2-3H3/t7-,8?,9+,12-/m0/s1.
What are the key properties of (1S,4S,5R)-1,4-dimethyl-2-prop-2-enyl-6-oxabicyclo[3.2.1]octane-3,7-dione?
(1S,4S,5R)-1,4-dimethyl-2-prop-2-enyl-6-oxabicyclo[3.2.1]octane-3,7-dione has a molecular weight of 208.26 g/mol, XLogP of 1.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R)-1,4-dimethyl-2-prop-2-enyl-6-oxabicyclo[3.2.1]octane-3,7-dione is sourced from PubChem (CID 58566925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).