methyl 2-[(2R,3R,5R,6S)-3,5-dimethyl-6-[(2S)-1-oxopropan-2-yl]oxan-2-yl]acetate

C13H22O4 — CID 154731523

IUPACmethyl 2-[(2R,3R,5R,6S)-3,5-dimethyl-6-[(2S)-1-oxopropan-2-yl]oxan-2-yl]acetate
SMILESCOC(=O)C[C@H]1O[C@H]([C@H](C)C=O)[C@H](C)C[C@H]1C
InChIInChI=1S/C13H22O4/c1-8-5-9(2)13(10(3)7-14)17-11(8)6-12(15)16-4/h7-11,13H,5-6H2,1-4H3/t8-,9-,10-,11-,13+/m1/s1
InChIKeyRMHKPEILHTUJNP-CJJWORHMSA-N
MW242.31 g/mol
LogP1.81
Rot. Bonds4

About methyl 2-[(2R,3R,5R,6S)-3,5-dimethyl-6-[(2S)-1-oxopropan-2-yl]oxan-2-yl]acetate

methyl 2-[(2R,3R,5R,6S)-3,5-dimethyl-6-[(2S)-1-oxopropan-2-yl]oxan-2-yl]acetate (PubChem CID 154731523) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is methyl 2-[(2R,3R,5R,6S)-3,5-dimethyl-6-[(2S)-1-oxopropan-2-yl]oxan-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2R,3R,5R,6S)-3,5-dimethyl-6-[(2S)-1-oxopropan-2-yl]oxan-2-yl]acetate
PubChem CID154731523
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Namemethyl 2-[(2R,3R,5R,6S)-3,5-dimethyl-6-[(2S)-1-oxopropan-2-yl]oxan-2-yl]acetate
SMILESCOC(=O)C[C@H]1O[C@H]([C@H](C)C=O)[C@H](C)C[C@H]1C
InChIInChI=1S/C13H22O4/c1-8-5-9(2)13(10(3)7-14)17-11(8)6-12(15)16-4/h7-11,13H,5-6H2,1-4H3/t8-,9-,10-,11-,13+/m1/s1
InChIKeyRMHKPEILHTUJNP-CJJWORHMSA-N
XLogP1.81
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze methyl 2-[(2R,3R,5R,6S)-3,5-dimethyl-6-[(2S)-1-oxopropan-2-yl]oxan-2-yl]acetate with MolForge

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Related Compounds

2-Propanone, 1-(tetrahydro-4-methyl-2H-pyran-2-yl)-
CID 89285
Diethyl hexylmalonate
CID 79385
methyl 2-[(3R,4R,6S)-4-ethyl-6-[(2S)-2-ethylhexyl]-6-methyldioxan-3-yl]acetate
CID 10313564
10-Methyldodecan-5-olide
CID 21778196
Diethyl heptylmalonate
CID 219464
methyl (2R)-2-[[(3R,5R,6R)-5-ethyl-6-(2-methoxy-2-oxoethyl)-3-methyldioxan-3-yl]methyl]butanoate
CID 11994132
methyl 2-[(3R,4R,6S)-4-ethyl-6-(2-ethylbutyl)-6-methyldioxan-3-yl]acetate
CID 46188865
methyl 2-[(3R,4R,6R)-4-ethyl-6-(2-ethylbutyl)-6-methyldioxan-3-yl]acetate
CID 46188866
methyl 2-[(3S,4S,6S)-4,6-diethyl-6-[(2S)-2-ethylhexyl]dioxan-3-yl]acetate
CID 118711421
Diethyl 2-cyclohexylmalonate
CID 240541
Diethyl octylmalonate
CID 252340
Diethyl (2-methylpentyl)-malonate
CID 276518

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R,3R,5R,6S)-3,5-dimethyl-6-[(2S)-1-oxopropan-2-yl]oxan-2-yl]acetate?
The IUPAC name of methyl 2-[(2R,3R,5R,6S)-3,5-dimethyl-6-[(2S)-1-oxopropan-2-yl]oxan-2-yl]acetate (CID 154731523) is methyl 2-[(2R,3R,5R,6S)-3,5-dimethyl-6-[(2S)-1-oxopropan-2-yl]oxan-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2R,3R,5R,6S)-3,5-dimethyl-6-[(2S)-1-oxopropan-2-yl]oxan-2-yl]acetate?
The canonical SMILES for methyl 2-[(2R,3R,5R,6S)-3,5-dimethyl-6-[(2S)-1-oxopropan-2-yl]oxan-2-yl]acetate is COC(=O)C[C@H]1O[C@H]([C@H](C)C=O)[C@H](C)C[C@H]1C.
What is the InChIKey of methyl 2-[(2R,3R,5R,6S)-3,5-dimethyl-6-[(2S)-1-oxopropan-2-yl]oxan-2-yl]acetate?
The InChIKey is RMHKPEILHTUJNP-CJJWORHMSA-N. The full InChI is InChI=1S/C13H22O4/c1-8-5-9(2)13(10(3)7-14)17-11(8)6-12(15)16-4/h7-11,13H,5-6H2,1-4H3/t8-,9-,10-,11-,13+/m1/s1.
What are the key properties of methyl 2-[(2R,3R,5R,6S)-3,5-dimethyl-6-[(2S)-1-oxopropan-2-yl]oxan-2-yl]acetate?
methyl 2-[(2R,3R,5R,6S)-3,5-dimethyl-6-[(2S)-1-oxopropan-2-yl]oxan-2-yl]acetate has a molecular weight of 242.31 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R,3R,5R,6S)-3,5-dimethyl-6-[(2S)-1-oxopropan-2-yl]oxan-2-yl]acetate is sourced from PubChem (CID 154731523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).