(1S,2S,4S,5R)-2,4-dimethyl-1-trimethylstannyl-8-oxabicyclo[3.2.1]oct-6-en-3-one

C12H20O2Sn — CID 177494688

IUPAC(1S,2S,4S,5R)-2,4-dimethyl-1-trimethylstannyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESC[C@@H]1C(=O)[C@H](C)[C@@]2([Sn](C)(C)C)C=C[C@H]1O2
InChIInChI=1S/C9H11O2.3CH3.Sn/c1-5-7-3-4-8(11-7)6(2)9(5)10;;;;/h3-7H,1-2H3;3*1H3;/t5-,6+,7+;;;;/m0..../s1
InChIKeyVQUSSHIXZVMVDB-YYWCTZDQSA-N
MW315.00 g/mol
LogP2.41
Rot. Bonds1

About (1S,2S,4S,5R)-2,4-dimethyl-1-trimethylstannyl-8-oxabicyclo[3.2.1]oct-6-en-3-one

(1S,2S,4S,5R)-2,4-dimethyl-1-trimethylstannyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (PubChem CID 177494688) has the molecular formula C12H20O2Sn and a molecular weight of 315.00 g/mol. Its IUPAC name is (1S,2S,4S,5R)-2,4-dimethyl-1-trimethylstannyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name(1S,2S,4S,5R)-2,4-dimethyl-1-trimethylstannyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
PubChem CID177494688
Molecular FormulaC12H20O2Sn
Molecular Weight315.00 g/mol
Exact Mass316.05
IUPAC Name(1S,2S,4S,5R)-2,4-dimethyl-1-trimethylstannyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESC[C@@H]1C(=O)[C@H](C)[C@@]2([Sn](C)(C)C)C=C[C@H]1O2
InChIInChI=1S/C9H11O2.3CH3.Sn/c1-5-7-3-4-8(11-7)6(2)9(5)10;;;;/h3-7H,1-2H3;3*1H3;/t5-,6+,7+;;;;/m0..../s1
InChIKeyVQUSSHIXZVMVDB-YYWCTZDQSA-N
XLogP2.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.00
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,2S,4S,5R)-2,4-dimethyl-1-trimethylstannyl-8-oxabicyclo[3.2.1]oct-6-en-3-one with MolForge

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Related Compounds

(1R,2S,4S,5S)-2,4-dimethyl-1-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 100975832
4-chloro-1,2-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 13167301
(1S,2R,4S,5R)-1-[(1S,2S)-2-methoxycyclohexyl]-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 11459748
cyclohexyl (1R,2R,4S,5S)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-ene-1-carboxylate
CID 100975794
(1R,5S)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 118888772
[(1S,2R,4R,5R)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 101158049
(1S,2S,4R,5S)-7-(methoxymethyl)-1,2,4-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 25140882
(2S,4R,5S)-4-chloro-2-ethyl-1-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 131053691
(1R,2R,4R,5R)-2,4-dibromo-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 129384175
(1R,2S,4R,5S)-4-hydroxy-1-methyl-2-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 138975547
(1S,2S,3R,4S,5R,6R)-1-ethyl-3,4-bis(trimethylsilylmethyl)-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one
CID 102112116
7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 2864853

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,5R)-2,4-dimethyl-1-trimethylstannyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of (1S,2S,4S,5R)-2,4-dimethyl-1-trimethylstannyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (CID 177494688) is (1S,2S,4S,5R)-2,4-dimethyl-1-trimethylstannyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.
What is the SMILES notation for (1S,2S,4S,5R)-2,4-dimethyl-1-trimethylstannyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for (1S,2S,4S,5R)-2,4-dimethyl-1-trimethylstannyl-8-oxabicyclo[3.2.1]oct-6-en-3-one is C[C@@H]1C(=O)[C@H](C)[C@@]2([Sn](C)(C)C)C=C[C@H]1O2.
What is the InChIKey of (1S,2S,4S,5R)-2,4-dimethyl-1-trimethylstannyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is VQUSSHIXZVMVDB-YYWCTZDQSA-N. The full InChI is InChI=1S/C9H11O2.3CH3.Sn/c1-5-7-3-4-8(11-7)6(2)9(5)10;;;;/h3-7H,1-2H3;3*1H3;/t5-,6+,7+;;;;/m0..../s1.
What are the key properties of (1S,2S,4S,5R)-2,4-dimethyl-1-trimethylstannyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
(1S,2S,4S,5R)-2,4-dimethyl-1-trimethylstannyl-8-oxabicyclo[3.2.1]oct-6-en-3-one has a molecular weight of 315.00 g/mol, XLogP of 2.41, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S,5R)-2,4-dimethyl-1-trimethylstannyl-8-oxabicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 177494688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).