[(3S,6S)-6-ethenyl-2,2,6-trimethyloxan-3-yl] acetate

C12H20O3 — CID 21116836

IUPAC[(3S,6S)-6-ethenyl-2,2,6-trimethyloxan-3-yl] acetate
SMILESC=C[C@]1(C)CC[C@H](OC(C)=O)C(C)(C)O1
InChIInChI=1S/C12H20O3/c1-6-12(5)8-7-10(14-9(2)13)11(3,4)15-12/h6,10H,1,7-8H2,2-5H3/t10-,12+/m0/s1
InChIKeyIRWLDXUJBJPFNV-CMPLNLGQSA-N
MW212.29 g/mol
LogP2.45
Rot. Bonds2

About [(3S,6S)-6-ethenyl-2,2,6-trimethyloxan-3-yl] acetate

[(3S,6S)-6-ethenyl-2,2,6-trimethyloxan-3-yl] acetate (PubChem CID 21116836) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is [(3S,6S)-6-ethenyl-2,2,6-trimethyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(3S,6S)-6-ethenyl-2,2,6-trimethyloxan-3-yl] acetate
PubChem CID21116836
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name[(3S,6S)-6-ethenyl-2,2,6-trimethyloxan-3-yl] acetate
SMILESC=C[C@]1(C)CC[C@H](OC(C)=O)C(C)(C)O1
InChIInChI=1S/C12H20O3/c1-6-12(5)8-7-10(14-9(2)13)11(3,4)15-12/h6,10H,1,7-8H2,2-5H3/t10-,12+/m0/s1
InChIKeyIRWLDXUJBJPFNV-CMPLNLGQSA-N
XLogP2.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S,6S)-6-ethenyl-2,2,6-trimethyloxan-3-yl] acetate?
The IUPAC name of [(3S,6S)-6-ethenyl-2,2,6-trimethyloxan-3-yl] acetate (CID 21116836) is [(3S,6S)-6-ethenyl-2,2,6-trimethyloxan-3-yl] acetate.
What is the SMILES notation for [(3S,6S)-6-ethenyl-2,2,6-trimethyloxan-3-yl] acetate?
The canonical SMILES for [(3S,6S)-6-ethenyl-2,2,6-trimethyloxan-3-yl] acetate is C=C[C@]1(C)CC[C@H](OC(C)=O)C(C)(C)O1.
What is the InChIKey of [(3S,6S)-6-ethenyl-2,2,6-trimethyloxan-3-yl] acetate?
The InChIKey is IRWLDXUJBJPFNV-CMPLNLGQSA-N. The full InChI is InChI=1S/C12H20O3/c1-6-12(5)8-7-10(14-9(2)13)11(3,4)15-12/h6,10H,1,7-8H2,2-5H3/t10-,12+/m0/s1.
What are the key properties of [(3S,6S)-6-ethenyl-2,2,6-trimethyloxan-3-yl] acetate?
[(3S,6S)-6-ethenyl-2,2,6-trimethyloxan-3-yl] acetate has a molecular weight of 212.29 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6S)-6-ethenyl-2,2,6-trimethyloxan-3-yl] acetate is sourced from PubChem (CID 21116836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).