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

C21H38O2Sn — CID 177410390

IUPAC(1S,2S,4S,5R)-2,4-dimethyl-1-tributylstannyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCCCC[Sn](CCCC)(CCCC)[C@]12C=C[C@@H](O1)[C@H](C)C(=O)[C@@H]2C
InChIInChI=1S/C9H11O2.3C4H9.Sn/c1-5-7-3-4-8(11-7)6(2)9(5)10;3*1-3-4-2;/h3-7H,1-2H3;3*1,3-4H2,2H3;/t5-,6+,7+;;;;/m0..../s1
InChIKeyYBNCMZBPSSSDFX-YYWCTZDQSA-N
MW441.24 g/mol
LogP5.92
Rot. Bonds10

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

(1S,2S,4S,5R)-2,4-dimethyl-1-tributylstannyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (PubChem CID 177410390) has the molecular formula C21H38O2Sn and a molecular weight of 441.24 g/mol. Its IUPAC name is (1S,2S,4S,5R)-2,4-dimethyl-1-tributylstannyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name(1S,2S,4S,5R)-2,4-dimethyl-1-tributylstannyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
PubChem CID177410390
Molecular FormulaC21H38O2Sn
Molecular Weight441.24 g/mol
Exact Mass442.19
IUPAC Name(1S,2S,4S,5R)-2,4-dimethyl-1-tributylstannyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCCCC[Sn](CCCC)(CCCC)[C@]12C=C[C@@H](O1)[C@H](C)C(=O)[C@@H]2C
InChIInChI=1S/C9H11O2.3C4H9.Sn/c1-5-7-3-4-8(11-7)6(2)9(5)10;3*1-3-4-2;/h3-7H,1-2H3;3*1,3-4H2,2H3;/t5-,6+,7+;;;;/m0..../s1
InChIKeyYBNCMZBPSSSDFX-YYWCTZDQSA-N
XLogP5.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.24
LogP ≤ 55.92
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-tributylstannyl-8-oxabicyclo[3.2.1]oct-6-en-3-one with MolForge

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Launch Full Analysis

Related Compounds

8-Oxabicyclo[3.2.1]oct-6-en-3-one, 2,4-dimethyl-
CID 557211
rel-(1R,2R,4S,5S)-2,4-Dimethyl-8-oxabicyclo(3.2.1)oct-6-en-3-one
CID 6915682
(1R,2S,4R,5S)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 2755133
1-[(1R, 2S)-2-Methoxycyclohex-3-en-1-yl]-propan-1-one
CID 57847649
(1S,2S,4S,5R)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 11094814
(1S,5S)-2-[2-tri(propan-2-yl)silyloxyethyl]-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 11393178
(1R,2R,4R,5S)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 12405308
2,2-Dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 12413229
(1S,5S)-2,2-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 102096337
(1S,5R)-1-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 131139994
(1S,5S)-1,4,4-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 131163949
(1S,2S,4S,5R)-2,4-diethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 134897836

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,5R)-2,4-dimethyl-1-tributylstannyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of (1S,2S,4S,5R)-2,4-dimethyl-1-tributylstannyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (CID 177410390) is (1S,2S,4S,5R)-2,4-dimethyl-1-tributylstannyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.
What is the SMILES notation for (1S,2S,4S,5R)-2,4-dimethyl-1-tributylstannyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for (1S,2S,4S,5R)-2,4-dimethyl-1-tributylstannyl-8-oxabicyclo[3.2.1]oct-6-en-3-one is CCCC[Sn](CCCC)(CCCC)[C@]12C=C[C@@H](O1)[C@H](C)C(=O)[C@@H]2C.
What is the InChIKey of (1S,2S,4S,5R)-2,4-dimethyl-1-tributylstannyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is YBNCMZBPSSSDFX-YYWCTZDQSA-N. The full InChI is InChI=1S/C9H11O2.3C4H9.Sn/c1-5-7-3-4-8(11-7)6(2)9(5)10;3*1-3-4-2;/h3-7H,1-2H3;3*1,3-4H2,2H3;/t5-,6+,7+;;;;/m0..../s1.
What are the key properties of (1S,2S,4S,5R)-2,4-dimethyl-1-tributylstannyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
(1S,2S,4S,5R)-2,4-dimethyl-1-tributylstannyl-8-oxabicyclo[3.2.1]oct-6-en-3-one has a molecular weight of 441.24 g/mol, XLogP of 5.92, 10 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-tributylstannyl-8-oxabicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 177410390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).