[(4R,5S,8S)-5-methyl-2-oxo-8-[(2R)-1-oxopropan-2-yl]oxocan-4-yl] acetate

C13H20O5 — CID 135596662

IUPAC[(4R,5S,8S)-5-methyl-2-oxo-8-[(2R)-1-oxopropan-2-yl]oxocan-4-yl] acetate
SMILESCC(=O)O[C@@H]1CC(=O)O[C@H]([C@@H](C)C=O)CC[C@@H]1C
InChIInChI=1S/C13H20O5/c1-8-4-5-11(9(2)7-14)18-13(16)6-12(8)17-10(3)15/h7-9,11-12H,4-6H2,1-3H3/t8-,9-,11-,12+/m0/s1
InChIKeyJHPVPLZCSHVHKA-FSZOTQKASA-N
MW256.30 g/mol
LogP1.48
Rot. Bonds3

About [(4R,5S,8S)-5-methyl-2-oxo-8-[(2R)-1-oxopropan-2-yl]oxocan-4-yl] acetate

[(4R,5S,8S)-5-methyl-2-oxo-8-[(2R)-1-oxopropan-2-yl]oxocan-4-yl] acetate (PubChem CID 135596662) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is [(4R,5S,8S)-5-methyl-2-oxo-8-[(2R)-1-oxopropan-2-yl]oxocan-4-yl] acetate.

Molecular Properties

Compound Name[(4R,5S,8S)-5-methyl-2-oxo-8-[(2R)-1-oxopropan-2-yl]oxocan-4-yl] acetate
PubChem CID135596662
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Name[(4R,5S,8S)-5-methyl-2-oxo-8-[(2R)-1-oxopropan-2-yl]oxocan-4-yl] acetate
SMILESCC(=O)O[C@@H]1CC(=O)O[C@H]([C@@H](C)C=O)CC[C@@H]1C
InChIInChI=1S/C13H20O5/c1-8-4-5-11(9(2)7-14)18-13(16)6-12(8)17-10(3)15/h7-9,11-12H,4-6H2,1-3H3/t8-,9-,11-,12+/m0/s1
InChIKeyJHPVPLZCSHVHKA-FSZOTQKASA-N
XLogP1.48
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(4R,5S,8S)-5-methyl-2-oxo-8-[(2R)-1-oxopropan-2-yl]oxocan-4-yl] acetate with MolForge

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Related Compounds

[(4R,5S,8S)-8-[(2R)-1-hydroxypropan-2-yl]-5-methyl-2-oxooxocan-4-yl] acetate
CID 11459574
[(4aS,7R,7aS)-7-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-1-yl] acetate
CID 117070388
[(1S,2S,5S,6R)-6-methyl-2-bicyclo[3.3.1]nonanyl] acetate
CID 3086252
[(4R,5R,6aS)-4-formyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate
CID 88877974
[(1R)-2-methyl-5-prop-1-en-2-ylcyclohexyl] acetate
CID 102064475
[(1R,2R)-2-methylcyclohexyl] acetate
CID 12705473
[(1S,2S)-2-methylcyclopentyl] acetate
CID 22212873
[(3aS,5R,6R,6aR)-6-acetyloxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate
CID 10890066
[(3aR,5R,6S,6aS)-6-acetyloxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate
CID 10354358
[(4S,5R,6aS)-4-(hydroxymethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate
CID 70658673
(4S)-4-propan-2-yloxetan-2-one
CID 11126218
[2-methyl-1-(3-methyl-5-oxooxolan-2-yl)propyl] acetate
CID 155198619

Frequently Asked Questions

What is the IUPAC name of [(4R,5S,8S)-5-methyl-2-oxo-8-[(2R)-1-oxopropan-2-yl]oxocan-4-yl] acetate?
The IUPAC name of [(4R,5S,8S)-5-methyl-2-oxo-8-[(2R)-1-oxopropan-2-yl]oxocan-4-yl] acetate (CID 135596662) is [(4R,5S,8S)-5-methyl-2-oxo-8-[(2R)-1-oxopropan-2-yl]oxocan-4-yl] acetate.
What is the SMILES notation for [(4R,5S,8S)-5-methyl-2-oxo-8-[(2R)-1-oxopropan-2-yl]oxocan-4-yl] acetate?
The canonical SMILES for [(4R,5S,8S)-5-methyl-2-oxo-8-[(2R)-1-oxopropan-2-yl]oxocan-4-yl] acetate is CC(=O)O[C@@H]1CC(=O)O[C@H]([C@@H](C)C=O)CC[C@@H]1C.
What is the InChIKey of [(4R,5S,8S)-5-methyl-2-oxo-8-[(2R)-1-oxopropan-2-yl]oxocan-4-yl] acetate?
The InChIKey is JHPVPLZCSHVHKA-FSZOTQKASA-N. The full InChI is InChI=1S/C13H20O5/c1-8-4-5-11(9(2)7-14)18-13(16)6-12(8)17-10(3)15/h7-9,11-12H,4-6H2,1-3H3/t8-,9-,11-,12+/m0/s1.
What are the key properties of [(4R,5S,8S)-5-methyl-2-oxo-8-[(2R)-1-oxopropan-2-yl]oxocan-4-yl] acetate?
[(4R,5S,8S)-5-methyl-2-oxo-8-[(2R)-1-oxopropan-2-yl]oxocan-4-yl] acetate has a molecular weight of 256.30 g/mol, XLogP of 1.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5S,8S)-5-methyl-2-oxo-8-[(2R)-1-oxopropan-2-yl]oxocan-4-yl] acetate is sourced from PubChem (CID 135596662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).