4-[(2R,4S)-2-methoxy-5-methylideneoxan-4-yl]butan-2-yl acetate

C13H22O4 — CID 10800206

IUPAC4-[(2R,4S)-2-methoxy-5-methylideneoxan-4-yl]butan-2-yl acetate
SMILESC=C1CO[C@@H](OC)C[C@@H]1CCC(C)OC(C)=O
InChIInChI=1S/C13H22O4/c1-9-8-16-13(15-4)7-12(9)6-5-10(2)17-11(3)14/h10,12-13H,1,5-8H2,2-4H3/t10?,12-,13+/m0/s1
InChIKeyLLKSCUPBDSYAKJ-HEVMSJOKSA-N
MW242.31 g/mol
LogP2.28
Rot. Bonds5

About 4-[(2R,4S)-2-methoxy-5-methylideneoxan-4-yl]butan-2-yl acetate

4-[(2R,4S)-2-methoxy-5-methylideneoxan-4-yl]butan-2-yl acetate (PubChem CID 10800206) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is 4-[(2R,4S)-2-methoxy-5-methylideneoxan-4-yl]butan-2-yl acetate.

Molecular Properties

Compound Name4-[(2R,4S)-2-methoxy-5-methylideneoxan-4-yl]butan-2-yl acetate
PubChem CID10800206
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name4-[(2R,4S)-2-methoxy-5-methylideneoxan-4-yl]butan-2-yl acetate
SMILESC=C1CO[C@@H](OC)C[C@@H]1CCC(C)OC(C)=O
InChIInChI=1S/C13H22O4/c1-9-8-16-13(15-4)7-12(9)6-5-10(2)17-11(3)14/h10,12-13H,1,5-8H2,2-4H3/t10?,12-,13+/m0/s1
InChIKeyLLKSCUPBDSYAKJ-HEVMSJOKSA-N
XLogP2.28
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1-(1,3-Dioxan-2-yl)-4-methylidenehexan-3-yl] acetate
CID 14173485
4-[(4S)-2-methoxy-5-methylideneoxan-4-yl]butan-2-one
CID 15762053
8-(Oxan-2-yloxy)oct-1-en-3-yl acetate
CID 11011066
[(3R)-8-(oxan-2-yloxy)oct-1-en-3-yl] acetate
CID 11807766
[(3S,4R,5R,6R)-2,3-diacetyloxy-5-methyl-6-prop-1-en-2-yloxan-4-yl] acetate
CID 70451074
[3-(Acetyloxymethyl)-7,11,15-trimethyl-12-(oxan-2-yloxy)hexadeca-2,14-dienyl] acetate
CID 70593294
[5-(2,2-Dimethoxyethyl)-6-methylhept-6-en-2-yl] acetate
CID 71722590
[3-(3-Methyl-2-oxobut-3-enyl)oxan-2-yl] 2-methylprop-2-enoate
CID 129142709
[(4R,6R)-2,3-diacetyloxy-6-prop-1-en-2-yloxan-4-yl] acetate
CID 132120385
4-[(2S,4S)-2-methoxy-5-methylideneoxan-4-yl]butan-2-one
CID 10488184
ethyl (2Z)-2-[(4S,6R)-4-(3-acetyloxybutyl)-6-methoxyoxan-3-ylidene]acetate
CID 10519332
4-[(2R,4S)-2-methoxy-5-methylideneoxan-4-yl]butan-2-ol
CID 10536040

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,4S)-2-methoxy-5-methylideneoxan-4-yl]butan-2-yl acetate?
The IUPAC name of 4-[(2R,4S)-2-methoxy-5-methylideneoxan-4-yl]butan-2-yl acetate (CID 10800206) is 4-[(2R,4S)-2-methoxy-5-methylideneoxan-4-yl]butan-2-yl acetate.
What is the SMILES notation for 4-[(2R,4S)-2-methoxy-5-methylideneoxan-4-yl]butan-2-yl acetate?
The canonical SMILES for 4-[(2R,4S)-2-methoxy-5-methylideneoxan-4-yl]butan-2-yl acetate is C=C1CO[C@@H](OC)C[C@@H]1CCC(C)OC(C)=O.
What is the InChIKey of 4-[(2R,4S)-2-methoxy-5-methylideneoxan-4-yl]butan-2-yl acetate?
The InChIKey is LLKSCUPBDSYAKJ-HEVMSJOKSA-N. The full InChI is InChI=1S/C13H22O4/c1-9-8-16-13(15-4)7-12(9)6-5-10(2)17-11(3)14/h10,12-13H,1,5-8H2,2-4H3/t10?,12-,13+/m0/s1.
What are the key properties of 4-[(2R,4S)-2-methoxy-5-methylideneoxan-4-yl]butan-2-yl acetate?
4-[(2R,4S)-2-methoxy-5-methylideneoxan-4-yl]butan-2-yl acetate has a molecular weight of 242.31 g/mol, XLogP of 2.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,4S)-2-methoxy-5-methylideneoxan-4-yl]butan-2-yl acetate is sourced from PubChem (CID 10800206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).