[(2R,3R)-2-[(2S,4S,5S)-2,5-dimethyl-6-oxo-1,3-dioxan-4-yl]-4-methylpentan-3-yl] acetate

C14H24O5 — CID 134858329

IUPAC[(2R,3R)-2-[(2S,4S,5S)-2,5-dimethyl-6-oxo-1,3-dioxan-4-yl]-4-methylpentan-3-yl] acetate
SMILESC[C@H]1[C@@H](O[C@@H](OC1=O)C)[C@@H](C)[C@@H](C(C)C)OC(=O)C
InChIInChI=1S/C14H24O5/c1-7(2)12(17-10(5)15)8(3)13-9(4)14(16)19-11(6)18-13/h7-9,11-13H,1-6H3/t8-,9-,11-,12+,13-/m0/s1
InChIKeyYHJNXEPXCUFJDI-MNSQCTGESA-N
MW272.34 g/mol
LogP2.90
Rot. Bonds5

About [(2R,3R)-2-[(2S,4S,5S)-2,5-dimethyl-6-oxo-1,3-dioxan-4-yl]-4-methylpentan-3-yl] acetate

[(2R,3R)-2-[(2S,4S,5S)-2,5-dimethyl-6-oxo-1,3-dioxan-4-yl]-4-methylpentan-3-yl] acetate (PubChem CID 134858329) has the molecular formula C14H24O5 and a molecular weight of 272.34 g/mol. Its IUPAC name is [(2R,3R)-2-[(2S,4S,5S)-2,5-dimethyl-6-oxo-1,3-dioxan-4-yl]-4-methylpentan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R)-2-[(2S,4S,5S)-2,5-dimethyl-6-oxo-1,3-dioxan-4-yl]-4-methylpentan-3-yl] acetate
PubChem CID134858329
Molecular FormulaC14H24O5
Molecular Weight272.34 g/mol
Exact Mass272.16
IUPAC Name[(2R,3R)-2-[(2S,4S,5S)-2,5-dimethyl-6-oxo-1,3-dioxan-4-yl]-4-methylpentan-3-yl] acetate
SMILESC[C@H]1[C@@H](O[C@@H](OC1=O)C)[C@@H](C)[C@@H](C(C)C)OC(=O)C
InChIInChI=1S/C14H24O5/c1-7(2)12(17-10(5)15)8(3)13-9(4)14(16)19-11(6)18-13/h7-9,11-13H,1-6H3/t8-,9-,11-,12+,13-/m0/s1
InChIKeyYHJNXEPXCUFJDI-MNSQCTGESA-N
XLogP2.90
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity339

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(2R,3R)-2-[(2S,4S,5S)-2,5-dimethyl-6-oxo-1,3-dioxan-4-yl]-4-methylpentan-3-yl] acetate with MolForge

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Launch Full Analysis

Related Compounds

methyl (1S,3R,4S)-3-fluoro-4-(oxan-2-yloxy)cyclohexane-1-carboxylate
CID 117816770
(3S,4S)-3-hexyl-4-[(2R)-2-(oxan-2-yloxy)tridecyl]oxetan-2-one
CID 45358518
trans-ethyl (1S,4S)-3-fluoro-4-(oxan-2-yloxy)cyclohexane-1-carboxylate
CID 57908120
Methyl 3-fluoro-4-(oxan-2-yloxy)cyclohexane-1-carboxylate
CID 67074502
cis-methyl (3R,4S)-3-fluoro-4-(oxan-2-yloxy)cyclohexane-1-carboxylate
CID 117813347
methyl (1S,3S,4S)-3-fluoro-4-(oxan-2-yloxy)cyclohexane-1-carboxylate
CID 121425903
cis-methyl (1S,3R)-3-fluoro-4-(oxan-2-yloxy)cyclohexane-1-carboxylate
CID 126764411
ethyl (1S,3R,4S)-3-fluoro-4-(oxan-2-yloxy)cyclohexane-1-carboxylate
CID 143180111
dimethyl 2-[(2S,3S,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]propanedioate
CID 10938979
dimethyl 2-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]propanedioate
CID 11059138
dimethyl 2-[(1R)-2-methyl-1-[(2R,6S)-6-methyloxan-2-yl]oxypropyl]propanedioate
CID 11472157
methyl (2R)-2-[(2S,3S,5R)-3,5-dimethyl-6-oxooxan-2-yl]propanoate
CID 13494087

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-2-[(2S,4S,5S)-2,5-dimethyl-6-oxo-1,3-dioxan-4-yl]-4-methylpentan-3-yl] acetate?
The IUPAC name of [(2R,3R)-2-[(2S,4S,5S)-2,5-dimethyl-6-oxo-1,3-dioxan-4-yl]-4-methylpentan-3-yl] acetate (CID 134858329) is [(2R,3R)-2-[(2S,4S,5S)-2,5-dimethyl-6-oxo-1,3-dioxan-4-yl]-4-methylpentan-3-yl] acetate.
What is the SMILES notation for [(2R,3R)-2-[(2S,4S,5S)-2,5-dimethyl-6-oxo-1,3-dioxan-4-yl]-4-methylpentan-3-yl] acetate?
The canonical SMILES for [(2R,3R)-2-[(2S,4S,5S)-2,5-dimethyl-6-oxo-1,3-dioxan-4-yl]-4-methylpentan-3-yl] acetate is C[C@H]1[C@@H](O[C@@H](OC1=O)C)[C@@H](C)[C@@H](C(C)C)OC(=O)C.
What is the InChIKey of [(2R,3R)-2-[(2S,4S,5S)-2,5-dimethyl-6-oxo-1,3-dioxan-4-yl]-4-methylpentan-3-yl] acetate?
The InChIKey is YHJNXEPXCUFJDI-MNSQCTGESA-N. The full InChI is InChI=1S/C14H24O5/c1-7(2)12(17-10(5)15)8(3)13-9(4)14(16)19-11(6)18-13/h7-9,11-13H,1-6H3/t8-,9-,11-,12+,13-/m0/s1.
What are the key properties of [(2R,3R)-2-[(2S,4S,5S)-2,5-dimethyl-6-oxo-1,3-dioxan-4-yl]-4-methylpentan-3-yl] acetate?
[(2R,3R)-2-[(2S,4S,5S)-2,5-dimethyl-6-oxo-1,3-dioxan-4-yl]-4-methylpentan-3-yl] acetate has a molecular weight of 272.34 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-2-[(2S,4S,5S)-2,5-dimethyl-6-oxo-1,3-dioxan-4-yl]-4-methylpentan-3-yl] acetate is sourced from PubChem (CID 134858329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).