[(2R,3S,4R)-4-acetyl-3-methyl-5-oxooxolan-2-yl] acetate

C9H12O5 — CID 11820093

IUPAC[(2R,3S,4R)-4-acetyl-3-methyl-5-oxooxolan-2-yl] acetate
SMILESCC(=O)O[C@@H]1OC(=O)[C@@H](C(C)=O)[C@@H]1C
InChIInChI=1S/C9H12O5/c1-4-7(5(2)10)8(12)14-9(4)13-6(3)11/h4,7,9H,1-3H3/t4-,7+,9+/m0/s1
InChIKeyNCUHGJVBQIQIRJ-ZJKWWJTRSA-N
MW200.19 g/mol
LogP0.27
Rot. Bonds2

About [(2R,3S,4R)-4-acetyl-3-methyl-5-oxooxolan-2-yl] acetate

[(2R,3S,4R)-4-acetyl-3-methyl-5-oxooxolan-2-yl] acetate (PubChem CID 11820093) has the molecular formula C9H12O5 and a molecular weight of 200.19 g/mol. Its IUPAC name is [(2R,3S,4R)-4-acetyl-3-methyl-5-oxooxolan-2-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4R)-4-acetyl-3-methyl-5-oxooxolan-2-yl] acetate
PubChem CID11820093
Molecular FormulaC9H12O5
Molecular Weight200.19 g/mol
Exact Mass200.07
IUPAC Name[(2R,3S,4R)-4-acetyl-3-methyl-5-oxooxolan-2-yl] acetate
SMILESCC(=O)O[C@@H]1OC(=O)[C@@H](C(C)=O)[C@@H]1C
InChIInChI=1S/C9H12O5/c1-4-7(5(2)10)8(12)14-9(4)13-6(3)11/h4,7,9H,1-3H3/t4-,7+,9+/m0/s1
InChIKeyNCUHGJVBQIQIRJ-ZJKWWJTRSA-N
XLogP0.27
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 50.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(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
(-)-Botryodiplodin Dimer
CID 23583009
Botryodiplodin acetate
CID 76333595
Botryosphaerilactone B
CID 44605080
[(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
[(2R,3S,4S)-4-(2-bromoacetyl)-3,4-dimethyl-5-oxooxolan-2-yl] acetate
CID 44377737
[(2R,3R,4R)-4-acetyl-4-bromo-3-methyl-5-oxooxolan-2-yl] acetate
CID 44377986
Methyl botryodiplodin
CID 121494100
Botryosphaerilactone D
CID 170988728

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R)-4-acetyl-3-methyl-5-oxooxolan-2-yl] acetate?
The IUPAC name of [(2R,3S,4R)-4-acetyl-3-methyl-5-oxooxolan-2-yl] acetate (CID 11820093) is [(2R,3S,4R)-4-acetyl-3-methyl-5-oxooxolan-2-yl] acetate.
What is the SMILES notation for [(2R,3S,4R)-4-acetyl-3-methyl-5-oxooxolan-2-yl] acetate?
The canonical SMILES for [(2R,3S,4R)-4-acetyl-3-methyl-5-oxooxolan-2-yl] acetate is CC(=O)O[C@@H]1OC(=O)[C@@H](C(C)=O)[C@@H]1C.
What is the InChIKey of [(2R,3S,4R)-4-acetyl-3-methyl-5-oxooxolan-2-yl] acetate?
The InChIKey is NCUHGJVBQIQIRJ-ZJKWWJTRSA-N. The full InChI is InChI=1S/C9H12O5/c1-4-7(5(2)10)8(12)14-9(4)13-6(3)11/h4,7,9H,1-3H3/t4-,7+,9+/m0/s1.
What are the key properties of [(2R,3S,4R)-4-acetyl-3-methyl-5-oxooxolan-2-yl] acetate?
[(2R,3S,4R)-4-acetyl-3-methyl-5-oxooxolan-2-yl] acetate has a molecular weight of 200.19 g/mol, XLogP of 0.27, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R)-4-acetyl-3-methyl-5-oxooxolan-2-yl] acetate is sourced from PubChem (CID 11820093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).