(3R,4S,5R)-3-acetyl-5-ethoxy-3,4-dimethyloxolan-2-one

C10H16O4 — CID 6712083

IUPAC(3R,4S,5R)-3-acetyl-5-ethoxy-3,4-dimethyloxolan-2-one
SMILESCCO[C@@H]1OC(=O)[C@@](C)(C(C)=O)[C@@H]1C
InChIInChI=1S/C10H16O4/c1-5-13-8-6(2)10(4,7(3)11)9(12)14-8/h6,8H,5H2,1-4H3/t6-,8-,10-/m1/s1
InChIKeyABNYWYXJKSMNKE-GTNGPMTGSA-N
MW200.23 g/mol
LogP1.14
Rot. Bonds3

About (3R,4S,5R)-3-acetyl-5-ethoxy-3,4-dimethyloxolan-2-one

(3R,4S,5R)-3-acetyl-5-ethoxy-3,4-dimethyloxolan-2-one (PubChem CID 6712083) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is (3R,4S,5R)-3-acetyl-5-ethoxy-3,4-dimethyloxolan-2-one.

Molecular Properties

Compound Name(3R,4S,5R)-3-acetyl-5-ethoxy-3,4-dimethyloxolan-2-one
PubChem CID6712083
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Name(3R,4S,5R)-3-acetyl-5-ethoxy-3,4-dimethyloxolan-2-one
SMILESCCO[C@@H]1OC(=O)[C@@](C)(C(C)=O)[C@@H]1C
InChIInChI=1S/C10H16O4/c1-5-13-8-6(2)10(4,7(3)11)9(12)14-8/h6,8H,5H2,1-4H3/t6-,8-,10-/m1/s1
InChIKeyABNYWYXJKSMNKE-GTNGPMTGSA-N
XLogP1.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R,4S,5R)-3-acetyl-5-ethoxy-3,4-dimethyloxolan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
(4-Acetyl-3,4-dimethyl-5-oxooxolan-2-yl) octanoate
CID 455290
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
Methyl botryodiplodin
CID 121494100
Botryosphaerilactone D
CID 170988728

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R)-3-acetyl-5-ethoxy-3,4-dimethyloxolan-2-one?
The IUPAC name of (3R,4S,5R)-3-acetyl-5-ethoxy-3,4-dimethyloxolan-2-one (CID 6712083) is (3R,4S,5R)-3-acetyl-5-ethoxy-3,4-dimethyloxolan-2-one.
What is the SMILES notation for (3R,4S,5R)-3-acetyl-5-ethoxy-3,4-dimethyloxolan-2-one?
The canonical SMILES for (3R,4S,5R)-3-acetyl-5-ethoxy-3,4-dimethyloxolan-2-one is CCO[C@@H]1OC(=O)[C@@](C)(C(C)=O)[C@@H]1C.
What is the InChIKey of (3R,4S,5R)-3-acetyl-5-ethoxy-3,4-dimethyloxolan-2-one?
The InChIKey is ABNYWYXJKSMNKE-GTNGPMTGSA-N. The full InChI is InChI=1S/C10H16O4/c1-5-13-8-6(2)10(4,7(3)11)9(12)14-8/h6,8H,5H2,1-4H3/t6-,8-,10-/m1/s1.
What are the key properties of (3R,4S,5R)-3-acetyl-5-ethoxy-3,4-dimethyloxolan-2-one?
(3R,4S,5R)-3-acetyl-5-ethoxy-3,4-dimethyloxolan-2-one has a molecular weight of 200.23 g/mol, XLogP of 1.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R)-3-acetyl-5-ethoxy-3,4-dimethyloxolan-2-one is sourced from PubChem (CID 6712083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).