1-[(3S,4R)-5-methoxy-4-methyloxolan-3-yl]ethanone

C8H14O3 — CID 121494100

IUPAC1-[(3S,4R)-5-methoxy-4-methyloxolan-3-yl]ethanone
SMILESCOC1OC[C@@H](C(C)=O)[C@H]1C
InChIInChI=1S/C8H14O3/c1-5-7(6(2)9)4-11-8(5)10-3/h5,7-8H,4H2,1-3H3/t5-,7-,8?/m1/s1
InChIKeyGYAZOSWHWLHTBN-ULFNDUEJSA-N
MW158.20 g/mol
LogP0.83
Rot. Bonds2

About 1-[(3S,4R)-5-methoxy-4-methyloxolan-3-yl]ethanone

1-[(3S,4R)-5-methoxy-4-methyloxolan-3-yl]ethanone (PubChem CID 121494100) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is 1-[(3S,4R)-5-methoxy-4-methyloxolan-3-yl]ethanone.

Molecular Properties

Compound Name1-[(3S,4R)-5-methoxy-4-methyloxolan-3-yl]ethanone
PubChem CID121494100
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name1-[(3S,4R)-5-methoxy-4-methyloxolan-3-yl]ethanone
SMILESCOC1OC[C@@H](C(C)=O)[C@H]1C
InChIInChI=1S/C8H14O3/c1-5-7(6(2)9)4-11-8(5)10-3/h5,7-8H,4H2,1-3H3/t5-,7-,8?/m1/s1
InChIKeyGYAZOSWHWLHTBN-ULFNDUEJSA-N
XLogP0.83
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Botryodiplodin
CID 33701
(3S,4S,5R)-3-Acetyl-5-(acetyloxy)dihydro-3,4-dimethyl-2(3H)-furanone
CID 100162
4-Acetyl-3,4-dimethyl-5-oxooxolan-2-yl acetate
CID 3819935
[(2R,3S,4S)-4-acetyl-3,4-dimethyl-5-oxooxolan-2-yl] 2,2-dimethylpropanoate
CID 9992569
1-[(3S,4R)-5-hydroxy-4-methyloxolan-3-yl]ethan-1-one
CID 11252078
(-)-Botryodiplodin Dimer
CID 23583009
Botryodiplodin acetate
CID 76333595
1-[(3S,4R,5S)-5-hydroxy-4-methyloxolan-3-yl]ethanone
CID 92246584
[(2R,3S,4R)-4-acetyl-3,4-dimethyl-5-oxooxolan-2-yl] 2,2-dimethylpropanoate
CID 10060954
[(2R,3S,4R)-4-acetyl-3,4-dimethyl-5-oxooxolan-2-yl] acetate
CID 15558233
4-(Tetrahydrofuranyl-2-oxy)-4-methyl-2-pentanone
CID 85792130
5-Methoxy-2-methyloxolane-3-carbaldehyde
CID 14437433

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-5-methoxy-4-methyloxolan-3-yl]ethanone?
The IUPAC name of 1-[(3S,4R)-5-methoxy-4-methyloxolan-3-yl]ethanone (CID 121494100) is 1-[(3S,4R)-5-methoxy-4-methyloxolan-3-yl]ethanone.
What is the SMILES notation for 1-[(3S,4R)-5-methoxy-4-methyloxolan-3-yl]ethanone?
The canonical SMILES for 1-[(3S,4R)-5-methoxy-4-methyloxolan-3-yl]ethanone is COC1OC[C@@H](C(C)=O)[C@H]1C.
What is the InChIKey of 1-[(3S,4R)-5-methoxy-4-methyloxolan-3-yl]ethanone?
The InChIKey is GYAZOSWHWLHTBN-ULFNDUEJSA-N. The full InChI is InChI=1S/C8H14O3/c1-5-7(6(2)9)4-11-8(5)10-3/h5,7-8H,4H2,1-3H3/t5-,7-,8?/m1/s1.
What are the key properties of 1-[(3S,4R)-5-methoxy-4-methyloxolan-3-yl]ethanone?
1-[(3S,4R)-5-methoxy-4-methyloxolan-3-yl]ethanone has a molecular weight of 158.20 g/mol, XLogP of 0.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-5-methoxy-4-methyloxolan-3-yl]ethanone is sourced from PubChem (CID 121494100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).