[(2R,4R,6S)-2-[(E)-but-2-enyl]-6-methyloxan-4-yl] acetate

C12H20O3 — CID 10943794

IUPAC[(2R,4R,6S)-2-[(E)-but-2-enyl]-6-methyloxan-4-yl] acetate
SMILESC/C=C/C[C@@H]1C[C@H](OC(C)=O)C[C@H](C)O1
InChIInChI=1S/C12H20O3/c1-4-5-6-11-8-12(15-10(3)13)7-9(2)14-11/h4-5,9,11-12H,6-8H2,1-3H3/b5-4+/t9-,11+,12+/m0/s1
InChIKeyQYQZGXSQNUTRMF-DXIVSBFNSA-N
MW212.29 g/mol
LogP2.45
Rot. Bonds3

About [(2R,4R,6S)-2-[(E)-but-2-enyl]-6-methyloxan-4-yl] acetate

[(2R,4R,6S)-2-[(E)-but-2-enyl]-6-methyloxan-4-yl] acetate (PubChem CID 10943794) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is [(2R,4R,6S)-2-[(E)-but-2-enyl]-6-methyloxan-4-yl] acetate.

Molecular Properties

Compound Name[(2R,4R,6S)-2-[(E)-but-2-enyl]-6-methyloxan-4-yl] acetate
PubChem CID10943794
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name[(2R,4R,6S)-2-[(E)-but-2-enyl]-6-methyloxan-4-yl] acetate
SMILESC/C=C/C[C@@H]1C[C@H](OC(C)=O)C[C@H](C)O1
InChIInChI=1S/C12H20O3/c1-4-5-6-11-8-12(15-10(3)13)7-9(2)14-11/h4-5,9,11-12H,6-8H2,1-3H3/b5-4+/t9-,11+,12+/m0/s1
InChIKeyQYQZGXSQNUTRMF-DXIVSBFNSA-N
XLogP2.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
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

[2-methyl-6-(2-oxopropyl)oxan-4-yl] acetate
CID 10846291
CID 88574739
CID 88574739
[2-methoxy-6-(methoxymethyl)oxan-4-yl] acetate
CID 129275610
[4-acetyloxy-6-[(Z)-4-hydroxybut-2-enoxy]oxan-2-yl]methyl acetate
CID 142000686
[2-(fluoromethyl)-6-propoxyoxan-4-yl] acetate
CID 166546051
[(2R,3S,4R,6S)-3,4-diacetyloxy-6-methyloxan-2-yl]methyl acetate
CID 134202816
[(2R,3R,5S)-3-acetyloxy-5-prop-2-enyloxolan-2-yl]methyl acetate
CID 134830825
[(1R,3S)-3-acetyloxy-5-bromocyclohexyl] acetate
CID 134901795
[(3R,5R,6S)-5-acetyloxy-6-methyloxan-3-yl] acetate
CID 153365049
(4,8-dimethyl-2-propan-2-ylidene-3,3a,4,5,6,7,8,8a-octahydro-1H-azulen-6-yl) acetate
CID 174986883
[(1R,2S,4R,5S)-2,4,5-triacetyloxycyclohexyl] acetate
CID 12026265
3-acetyloxy-2-[(4R,6S)-4-acetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanoic acid
CID 142342543

Frequently Asked Questions

What is the IUPAC name of [(2R,4R,6S)-2-[(E)-but-2-enyl]-6-methyloxan-4-yl] acetate?
The IUPAC name of [(2R,4R,6S)-2-[(E)-but-2-enyl]-6-methyloxan-4-yl] acetate (CID 10943794) is [(2R,4R,6S)-2-[(E)-but-2-enyl]-6-methyloxan-4-yl] acetate.
What is the SMILES notation for [(2R,4R,6S)-2-[(E)-but-2-enyl]-6-methyloxan-4-yl] acetate?
The canonical SMILES for [(2R,4R,6S)-2-[(E)-but-2-enyl]-6-methyloxan-4-yl] acetate is C/C=C/C[C@@H]1C[C@H](OC(C)=O)C[C@H](C)O1.
What is the InChIKey of [(2R,4R,6S)-2-[(E)-but-2-enyl]-6-methyloxan-4-yl] acetate?
The InChIKey is QYQZGXSQNUTRMF-DXIVSBFNSA-N. The full InChI is InChI=1S/C12H20O3/c1-4-5-6-11-8-12(15-10(3)13)7-9(2)14-11/h4-5,9,11-12H,6-8H2,1-3H3/b5-4+/t9-,11+,12+/m0/s1.
What are the key properties of [(2R,4R,6S)-2-[(E)-but-2-enyl]-6-methyloxan-4-yl] acetate?
[(2R,4R,6S)-2-[(E)-but-2-enyl]-6-methyloxan-4-yl] acetate has a molecular weight of 212.29 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R,6S)-2-[(E)-but-2-enyl]-6-methyloxan-4-yl] acetate is sourced from PubChem (CID 10943794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).