[(3S,4R,5R,6S)-4,5-dimethyl-6-(2-oxopropyl)oxan-3-yl] acetate

C12H20O4 — CID 58633644

IUPAC[(3S,4R,5R,6S)-4,5-dimethyl-6-(2-oxopropyl)oxan-3-yl] acetate
SMILESCC(=O)C[C@@H]1OC[C@@H](OC(C)=O)[C@H](C)[C@H]1C
InChIInChI=1S/C12H20O4/c1-7(13)5-11-8(2)9(3)12(6-15-11)16-10(4)14/h8-9,11-12H,5-6H2,1-4H3/t8-,9-,11+,12-/m1/s1
InChIKeyAOOYZQCMHVFEGM-PKZYVASSSA-N
MW228.29 g/mol
LogP1.57
Rot. Bonds3

About [(3S,4R,5R,6S)-4,5-dimethyl-6-(2-oxopropyl)oxan-3-yl] acetate

[(3S,4R,5R,6S)-4,5-dimethyl-6-(2-oxopropyl)oxan-3-yl] acetate (PubChem CID 58633644) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is [(3S,4R,5R,6S)-4,5-dimethyl-6-(2-oxopropyl)oxan-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4R,5R,6S)-4,5-dimethyl-6-(2-oxopropyl)oxan-3-yl] acetate
PubChem CID58633644
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name[(3S,4R,5R,6S)-4,5-dimethyl-6-(2-oxopropyl)oxan-3-yl] acetate
SMILESCC(=O)C[C@@H]1OC[C@@H](OC(C)=O)[C@H](C)[C@H]1C
InChIInChI=1S/C12H20O4/c1-7(13)5-11-8(2)9(3)12(6-15-11)16-10(4)14/h8-9,11-12H,5-6H2,1-4H3/t8-,9-,11+,12-/m1/s1
InChIKeyAOOYZQCMHVFEGM-PKZYVASSSA-N
XLogP1.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3S,4R,5R,6S)-4,5-dimethyl-6-(2-oxopropyl)oxan-3-yl] acetate 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

2-Propanone, 1-(tetrahydro-4-methyl-2H-pyran-2-yl)-
CID 89285
(3S,4S,6S)-3-dodecanoyl-4,6-dimethyloxan-2-one
CID 17752713
Decytospolide B
CID 56927485
3-Dodecanoyl-4,6-dimethyloxan-2-one
CID 73408095
Octanoic acid, 2-acetyl-3-oxo-, ethyl ester
CID 98314
Decanoic acid, 2-acetyl-3-oxo-, ethyl ester
CID 106710
Ethyl 2-(oxan-2-yl)-3-oxobutanoate
CID 12000322
Diethyl 2-[1-(oxan-2-yl)ethyl]propanedioate
CID 122214309
ethyl 2-[(3S,4R,6R)-6-butyl-4,6-diethyldioxan-3-yl]acetate
CID 11778771
1-[(2R,4S)-4-methyloxan-2-yl]propan-2-one
CID 66825054
Methyl 2-[6-(hydroxymethyl)-5-methyloxan-2-yl]acetate
CID 85290806
2-Propanoyloxyethyl 2-cyclohexylpropanoate
CID 142609761

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,5R,6S)-4,5-dimethyl-6-(2-oxopropyl)oxan-3-yl] acetate?
The IUPAC name of [(3S,4R,5R,6S)-4,5-dimethyl-6-(2-oxopropyl)oxan-3-yl] acetate (CID 58633644) is [(3S,4R,5R,6S)-4,5-dimethyl-6-(2-oxopropyl)oxan-3-yl] acetate.
What is the SMILES notation for [(3S,4R,5R,6S)-4,5-dimethyl-6-(2-oxopropyl)oxan-3-yl] acetate?
The canonical SMILES for [(3S,4R,5R,6S)-4,5-dimethyl-6-(2-oxopropyl)oxan-3-yl] acetate is CC(=O)C[C@@H]1OC[C@@H](OC(C)=O)[C@H](C)[C@H]1C.
What is the InChIKey of [(3S,4R,5R,6S)-4,5-dimethyl-6-(2-oxopropyl)oxan-3-yl] acetate?
The InChIKey is AOOYZQCMHVFEGM-PKZYVASSSA-N. The full InChI is InChI=1S/C12H20O4/c1-7(13)5-11-8(2)9(3)12(6-15-11)16-10(4)14/h8-9,11-12H,5-6H2,1-4H3/t8-,9-,11+,12-/m1/s1.
What are the key properties of [(3S,4R,5R,6S)-4,5-dimethyl-6-(2-oxopropyl)oxan-3-yl] acetate?
[(3S,4R,5R,6S)-4,5-dimethyl-6-(2-oxopropyl)oxan-3-yl] acetate has a molecular weight of 228.29 g/mol, XLogP of 1.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,5R,6S)-4,5-dimethyl-6-(2-oxopropyl)oxan-3-yl] acetate is sourced from PubChem (CID 58633644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).