[(2S)-4-[(3R)-3-(methoxymethoxy)-4-oxobutyl]-2-methyl-5-oxooxolan-3-yl] acetate

C13H20O7 — CID 11129948

IUPAC[(2S)-4-[(3R)-3-(methoxymethoxy)-4-oxobutyl]-2-methyl-5-oxooxolan-3-yl] acetate
SMILESCOCO[C@@H](C=O)CCC1C(=O)O[C@@H](C)C1OC(C)=O
InChIInChI=1S/C13H20O7/c1-8-12(20-9(2)15)11(13(16)19-8)5-4-10(6-14)18-7-17-3/h6,8,10-12H,4-5,7H2,1-3H3/t8-,10+,11?,12?/m0/s1
InChIKeyJDSVSOOZSFSUBR-UMDRPBGHSA-N
MW288.30 g/mol
LogP0.45
Rot. Bonds8

About [(2S)-4-[(3R)-3-(methoxymethoxy)-4-oxobutyl]-2-methyl-5-oxooxolan-3-yl] acetate

[(2S)-4-[(3R)-3-(methoxymethoxy)-4-oxobutyl]-2-methyl-5-oxooxolan-3-yl] acetate (PubChem CID 11129948) has the molecular formula C13H20O7 and a molecular weight of 288.30 g/mol. Its IUPAC name is [(2S)-4-[(3R)-3-(methoxymethoxy)-4-oxobutyl]-2-methyl-5-oxooxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2S)-4-[(3R)-3-(methoxymethoxy)-4-oxobutyl]-2-methyl-5-oxooxolan-3-yl] acetate
PubChem CID11129948
Molecular FormulaC13H20O7
Molecular Weight288.30 g/mol
Exact Mass288.12
IUPAC Name[(2S)-4-[(3R)-3-(methoxymethoxy)-4-oxobutyl]-2-methyl-5-oxooxolan-3-yl] acetate
SMILESCOCO[C@@H](C=O)CCC1C(=O)O[C@@H](C)C1OC(C)=O
InChIInChI=1S/C13H20O7/c1-8-12(20-9(2)15)11(13(16)19-8)5-4-10(6-14)18-7-17-3/h6,8,10-12H,4-5,7H2,1-3H3/t8-,10+,11?,12?/m0/s1
InChIKeyJDSVSOOZSFSUBR-UMDRPBGHSA-N
XLogP0.45
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[(4S,5S)-5-formyl-2-oxo-1,3-dioxolan-4-yl]butanoate
CID 10728148
dimethyl (3S,4R,6R)-2-(2-methylpropyl)-1,7-dioxaspiro[2.4]heptane-4,6-dicarboxylate
CID 57235148
Methoxymethyl 3-acetyloxy-3-(2,5-diethyloxolan-3-yl)propanoate
CID 57783449
methyl (2S,5S)-3-methoxy-2-(methoxymethoxy)-5-methyl-7-oxoheptanoate
CID 60127739
4-Propyl-5-(2,2,5-trimethyl-1,3-dioxolan-4-yl)oxolan-2-one
CID 71165805
2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]hexanoic acid
CID 87827690
2-(6-Formyl-2,2-dimethyl-1,3-dioxan-4-yl)hexanoic acid
CID 91085869
ethyl 3-[(4R,5R)-5-[2-(ethoxymethyl)-3-oxopropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 144193769
Ethyl 3-formyl-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 156693312
methyl 2-[(3aR,4S,6S,6aS)-6-formyl-4-methoxy-2,2,6-trimethyl-3a,6a-dihydrofuro[3,4-d][1,3]dioxol-4-yl]acetate
CID 10924187
ethyl (4R,5S,6R,8S,9S)-9-formyl-8-methoxy-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carboxylate
CID 11120649
(3S)-3-methoxy-3-[(2R,3R)-3-(2-methoxyethoxymethoxy)-4,4-dimethyl-5-oxooxolan-2-yl]propanal
CID 11243634

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-[(3R)-3-(methoxymethoxy)-4-oxobutyl]-2-methyl-5-oxooxolan-3-yl] acetate?
The IUPAC name of [(2S)-4-[(3R)-3-(methoxymethoxy)-4-oxobutyl]-2-methyl-5-oxooxolan-3-yl] acetate (CID 11129948) is [(2S)-4-[(3R)-3-(methoxymethoxy)-4-oxobutyl]-2-methyl-5-oxooxolan-3-yl] acetate.
What is the SMILES notation for [(2S)-4-[(3R)-3-(methoxymethoxy)-4-oxobutyl]-2-methyl-5-oxooxolan-3-yl] acetate?
The canonical SMILES for [(2S)-4-[(3R)-3-(methoxymethoxy)-4-oxobutyl]-2-methyl-5-oxooxolan-3-yl] acetate is COCO[C@@H](C=O)CCC1C(=O)O[C@@H](C)C1OC(C)=O.
What is the InChIKey of [(2S)-4-[(3R)-3-(methoxymethoxy)-4-oxobutyl]-2-methyl-5-oxooxolan-3-yl] acetate?
The InChIKey is JDSVSOOZSFSUBR-UMDRPBGHSA-N. The full InChI is InChI=1S/C13H20O7/c1-8-12(20-9(2)15)11(13(16)19-8)5-4-10(6-14)18-7-17-3/h6,8,10-12H,4-5,7H2,1-3H3/t8-,10+,11?,12?/m0/s1.
What are the key properties of [(2S)-4-[(3R)-3-(methoxymethoxy)-4-oxobutyl]-2-methyl-5-oxooxolan-3-yl] acetate?
[(2S)-4-[(3R)-3-(methoxymethoxy)-4-oxobutyl]-2-methyl-5-oxooxolan-3-yl] acetate has a molecular weight of 288.30 g/mol, XLogP of 0.45, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-[(3R)-3-(methoxymethoxy)-4-oxobutyl]-2-methyl-5-oxooxolan-3-yl] acetate is sourced from PubChem (CID 11129948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).