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

C12H20O3 — CID 21116837

IUPAC[(3R,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-/m1/s1
InChIKeyIRWLDXUJBJPFNV-ZYHUDNBSSA-N
MW212.29 g/mol
LogP2.45
Rot. Bonds2

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

[(3R,6S)-6-ethenyl-2,2,6-trimethyloxan-3-yl] acetate (PubChem CID 21116837) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is [(3R,6S)-6-ethenyl-2,2,6-trimethyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,6S)-6-ethenyl-2,2,6-trimethyloxan-3-yl] acetate
PubChem CID21116837
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name[(3R,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-/m1/s1
InChIKeyIRWLDXUJBJPFNV-ZYHUDNBSSA-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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Related Compounds

(3-ethenyl-8-hydroxy-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-5-yl) acetate
CID 14108801
[(3S,4aR,6aR,8S,10R,10aR,10bS)-3-ethenyl-10-hydroxy-3,4a,7,7,10a-pentamethyl-5-oxo-1,2,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-8-yl] acetate
CID 14262709
[(2R,3S,4aS,6aR,8R,10aR,10bS)-2-acetyloxy-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-8-yl] acetate
CID 162857863
(2,2-dimethyloxan-3-yl) acetate
CID 155712609
1-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]ethanone
CID 70555930
[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-6-acetyloxy-3-ethenyl-5,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-10-yl] acetate
CID 11190222
[(3R,4aS,5S,6aS,10S,10aS,10bR)-5-acetyloxy-3-ethenyl-6-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-10-yl] acetate
CID 54145227
[(3S,4aS,8R,10aR)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2-oxo-5,6,6a,8,9,10-hexahydrobenzo[f]chromen-8-yl] acetate
CID 11726060
[(3R,4aR,5S,10S,10aR,10bS)-5-acetyloxy-3-ethenyl-10b-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-10-yl] acetate
CID 15618034
[(3R,4aS,5S,6aS,10S,10aS,10bR)-10-amino-3-ethenyl-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-5-yl] acetate
CID 10926937
[(3R,4aR,6aS,7R,10aS,10bS)-3-ethenyl-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-7-yl]methyl acetate
CID 163017574
3-(5-ethenyl-5-methyloxolan-2-yl)butan-2-one
CID 529919

Frequently Asked Questions

What is the IUPAC name of [(3R,6S)-6-ethenyl-2,2,6-trimethyloxan-3-yl] acetate?
The IUPAC name of [(3R,6S)-6-ethenyl-2,2,6-trimethyloxan-3-yl] acetate (CID 21116837) is [(3R,6S)-6-ethenyl-2,2,6-trimethyloxan-3-yl] acetate.
What is the SMILES notation for [(3R,6S)-6-ethenyl-2,2,6-trimethyloxan-3-yl] acetate?
The canonical SMILES for [(3R,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 [(3R,6S)-6-ethenyl-2,2,6-trimethyloxan-3-yl] acetate?
The InChIKey is IRWLDXUJBJPFNV-ZYHUDNBSSA-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-/m1/s1.
What are the key properties of [(3R,6S)-6-ethenyl-2,2,6-trimethyloxan-3-yl] acetate?
[(3R,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 [(3R,6S)-6-ethenyl-2,2,6-trimethyloxan-3-yl] acetate is sourced from PubChem (CID 21116837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).