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

C12H16O2 — CID 46919258

IUPAC(1R,5S)-1-methyl-2-methylidene-5-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESC=C1C(=O)C[C@]2(C(C)C)C=C[C@@]1(C)O2
InChIInChI=1S/C12H16O2/c1-8(2)12-6-5-11(4,14-12)9(3)10(13)7-12/h5-6,8H,3,7H2,1-2,4H3/t11-,12+/m1/s1
InChIKeyOQLBYXWGQSTBHQ-NEPJUHHUSA-N
MW192.26 g/mol
LogP2.26
Rot. Bonds1

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

(1R,5S)-1-methyl-2-methylidene-5-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one (PubChem CID 46919258) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is (1R,5S)-1-methyl-2-methylidene-5-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name(1R,5S)-1-methyl-2-methylidene-5-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one
PubChem CID46919258
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name(1R,5S)-1-methyl-2-methylidene-5-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESC=C1C(=O)C[C@]2(C(C)C)C=C[C@@]1(C)O2
InChIInChI=1S/C12H16O2/c1-8(2)12-6-5-11(4,14-12)9(3)10(13)7-12/h5-6,8H,3,7H2,1-2,4H3/t11-,12+/m1/s1
InChIKeyOQLBYXWGQSTBHQ-NEPJUHHUSA-N
XLogP2.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

(1R,2S,5S,6R)-2,5-dimethyl-12-oxatricyclo[4.4.1.12,5]dodec-3-en-11-one
CID 76315446
(1S,5R)-1-but-3-enyl-7-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 10750272
1,2,5-Trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 73192701
(1R,5R)-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 11829804
(1S,2R,5R)-2-but-3-enyl-1-methyl-5-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 53253441
(1S,2R,5R)-1-methyl-2-(2-oxobutyl)-5-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 53253485
(1S,2S,8R)-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undeca-5,9-dien-4-one
CID 53253487
(1S,2S,8S)-5,8-dimethyl-1-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undeca-5,9-dien-4-one
CID 53253488
(1R,2R,5S,6S)-2,5-dimethyl-11-oxatricyclo[4.3.1.12,5]undec-3-en-10-one
CID 139094737
(1S,5S)-5-methyl-2-(2-oxobutyl)-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 139255194
(1R,2S,5S)-1-methyl-2-(2-oxobutyl)-5-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 139256630
(1R,2R,8S)-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undeca-5,9-dien-4-one
CID 139256631

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-1-methyl-2-methylidene-5-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of (1R,5S)-1-methyl-2-methylidene-5-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one (CID 46919258) is (1R,5S)-1-methyl-2-methylidene-5-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one.
What is the SMILES notation for (1R,5S)-1-methyl-2-methylidene-5-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for (1R,5S)-1-methyl-2-methylidene-5-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one is C=C1C(=O)C[C@]2(C(C)C)C=C[C@@]1(C)O2.
What is the InChIKey of (1R,5S)-1-methyl-2-methylidene-5-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is OQLBYXWGQSTBHQ-NEPJUHHUSA-N. The full InChI is InChI=1S/C12H16O2/c1-8(2)12-6-5-11(4,14-12)9(3)10(13)7-12/h5-6,8H,3,7H2,1-2,4H3/t11-,12+/m1/s1.
What are the key properties of (1R,5S)-1-methyl-2-methylidene-5-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
(1R,5S)-1-methyl-2-methylidene-5-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one has a molecular weight of 192.26 g/mol, XLogP of 2.26, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-1-methyl-2-methylidene-5-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 46919258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).