(1S,5S,6S)-6-methyl-6-prop-1-en-2-yl-8-oxabicyclo[3.2.1]oct-3-en-2-one

C11H14O2 — CID 130930473

IUPAC(1S,5S,6S)-6-methyl-6-prop-1-en-2-yl-8-oxabicyclo[3.2.1]oct-3-en-2-one
SMILESC=C(C)[C@]1(C)C[C@@H]2O[C@H]1C=CC2=O
InChIInChI=1S/C11H14O2/c1-7(2)11(3)6-9-8(12)4-5-10(11)13-9/h4-5,9-10H,1,6H2,2-3H3/t9-,10-,11-/m0/s1
InChIKeyBSWSEVKAHNHPHH-DCAQKATOSA-N
MW178.23 g/mol
LogP1.87
Rot. Bonds1

About (1S,5S,6S)-6-methyl-6-prop-1-en-2-yl-8-oxabicyclo[3.2.1]oct-3-en-2-one

(1S,5S,6S)-6-methyl-6-prop-1-en-2-yl-8-oxabicyclo[3.2.1]oct-3-en-2-one (PubChem CID 130930473) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is (1S,5S,6S)-6-methyl-6-prop-1-en-2-yl-8-oxabicyclo[3.2.1]oct-3-en-2-one.

Molecular Properties

Compound Name(1S,5S,6S)-6-methyl-6-prop-1-en-2-yl-8-oxabicyclo[3.2.1]oct-3-en-2-one
PubChem CID130930473
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name(1S,5S,6S)-6-methyl-6-prop-1-en-2-yl-8-oxabicyclo[3.2.1]oct-3-en-2-one
SMILESC=C(C)[C@]1(C)C[C@@H]2O[C@H]1C=CC2=O
InChIInChI=1S/C11H14O2/c1-7(2)11(3)6-9-8(12)4-5-10(11)13-9/h4-5,9-10H,1,6H2,2-3H3/t9-,10-,11-/m0/s1
InChIKeyBSWSEVKAHNHPHH-DCAQKATOSA-N
XLogP1.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,5S,6S)-6-methyl-6-prop-1-en-2-yl-8-oxabicyclo[3.2.1]oct-3-en-2-one with MolForge

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Related Compounds

8-Oxabicyclo[3.2.1]oct-3-en-2-one
CID 57469482
6-Ethoxy-1-methyl-8-oxabicyclo[3.2.1]oct-3-en-2-one
CID 13031647
(1S,5R)-8-oxabicyclo[3.2.1]oct-3-en-2-one
CID 53391482
(7E)-7-(methoxymethylidene)-8-oxabicyclo[3.2.1]oct-3-en-2-one
CID 102250742
11-Oxatricyclo[5.3.1.01,5]undeca-4,8-dien-10-one
CID 130036435
(1S,7R)-11-oxatricyclo[5.3.1.01,5]undeca-4,8-dien-10-one
CID 130985797
(E)-1-[(1R,4S)-2,6,6-trimethyl-7-oxabicyclo[2.2.1]hept-2-en-1-yl]but-2-en-1-one
CID 102118424
5-Methoxy-4,7,7-trimethyl-8-oxabicyclo[3.2.1]oct-3-en-2-one
CID 22922323
1-Prop-2-ynyl-8-oxabicyclo[3.2.1]oct-3-en-2-one
CID 89568076
(1S,5R,7E)-7-(methoxymethylidene)-8-oxabicyclo[3.2.1]oct-3-en-2-one
CID 11217441
6-Methyl-2-oxo-8-oxabicyclo[3.2.1]oct-3-ene-6-carbaldehyde
CID 12657751
8-Methyl-1,2,3,7-tetrahydro-4H-3a,7-epoxyazulen-4-one
CID 12789271

Frequently Asked Questions

What is the IUPAC name of (1S,5S,6S)-6-methyl-6-prop-1-en-2-yl-8-oxabicyclo[3.2.1]oct-3-en-2-one?
The IUPAC name of (1S,5S,6S)-6-methyl-6-prop-1-en-2-yl-8-oxabicyclo[3.2.1]oct-3-en-2-one (CID 130930473) is (1S,5S,6S)-6-methyl-6-prop-1-en-2-yl-8-oxabicyclo[3.2.1]oct-3-en-2-one.
What is the SMILES notation for (1S,5S,6S)-6-methyl-6-prop-1-en-2-yl-8-oxabicyclo[3.2.1]oct-3-en-2-one?
The canonical SMILES for (1S,5S,6S)-6-methyl-6-prop-1-en-2-yl-8-oxabicyclo[3.2.1]oct-3-en-2-one is C=C(C)[C@]1(C)C[C@@H]2O[C@H]1C=CC2=O.
What is the InChIKey of (1S,5S,6S)-6-methyl-6-prop-1-en-2-yl-8-oxabicyclo[3.2.1]oct-3-en-2-one?
The InChIKey is BSWSEVKAHNHPHH-DCAQKATOSA-N. The full InChI is InChI=1S/C11H14O2/c1-7(2)11(3)6-9-8(12)4-5-10(11)13-9/h4-5,9-10H,1,6H2,2-3H3/t9-,10-,11-/m0/s1.
What are the key properties of (1S,5S,6S)-6-methyl-6-prop-1-en-2-yl-8-oxabicyclo[3.2.1]oct-3-en-2-one?
(1S,5S,6S)-6-methyl-6-prop-1-en-2-yl-8-oxabicyclo[3.2.1]oct-3-en-2-one has a molecular weight of 178.23 g/mol, XLogP of 1.87, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6S)-6-methyl-6-prop-1-en-2-yl-8-oxabicyclo[3.2.1]oct-3-en-2-one is sourced from PubChem (CID 130930473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).