methane;methyl 2-[(2R,3R)-2-ethyl-4-oxooxetan-3-yl]acetate;methyl 2-[(2S,3S)-3-ethyl-4-oxooxetan-2-yl]acetate

C19H36O8 — CID 159541382

IUPACmethane;methyl 2-[(2R,3R)-2-ethyl-4-oxooxetan-3-yl]acetate;methyl 2-[(2S,3S)-3-ethyl-4-oxooxetan-2-yl]acetate
SMILESC.C.C.CC[C@@H]1C(=O)O[C@H]1CC(=O)OC.CC[C@H]1OC(=O)[C@@H]1CC(=O)OC
InChIInChI=1S/2C8H12O4.3CH4/c1-3-6-5(8(10)12-6)4-7(9)11-2;1-3-5-6(12-8(5)10)4-7(9)11-2;;;/h2*5-6H,3-4H2,1-2H3;3*1H4/t2*5-,6-;;;/m10.../s1
InChIKeyMEGIDLIHEMFGQT-DHDOMTOOSA-N
MW392.49 g/mol
LogP2.91
Rot. Bonds6

About methane;methyl 2-[(2R,3R)-2-ethyl-4-oxooxetan-3-yl]acetate;methyl 2-[(2S,3S)-3-ethyl-4-oxooxetan-2-yl]acetate

methane;methyl 2-[(2R,3R)-2-ethyl-4-oxooxetan-3-yl]acetate;methyl 2-[(2S,3S)-3-ethyl-4-oxooxetan-2-yl]acetate (PubChem CID 159541382) has the molecular formula C19H36O8 and a molecular weight of 392.49 g/mol. Its IUPAC name is methane;methyl 2-[(2R,3R)-2-ethyl-4-oxooxetan-3-yl]acetate;methyl 2-[(2S,3S)-3-ethyl-4-oxooxetan-2-yl]acetate.

Molecular Properties

Compound Namemethane;methyl 2-[(2R,3R)-2-ethyl-4-oxooxetan-3-yl]acetate;methyl 2-[(2S,3S)-3-ethyl-4-oxooxetan-2-yl]acetate
PubChem CID159541382
Molecular FormulaC19H36O8
Molecular Weight392.49 g/mol
Exact Mass392.24
IUPAC Namemethane;methyl 2-[(2R,3R)-2-ethyl-4-oxooxetan-3-yl]acetate;methyl 2-[(2S,3S)-3-ethyl-4-oxooxetan-2-yl]acetate
SMILESC.C.C.CC[C@@H]1C(=O)O[C@H]1CC(=O)OC.CC[C@H]1OC(=O)[C@@H]1CC(=O)OC
InChIInChI=1S/2C8H12O4.3CH4/c1-3-6-5(8(10)12-6)4-7(9)11-2;1-3-5-6(12-8(5)10)4-7(9)11-2;;;/h2*5-6H,3-4H2,1-2H3;3*1H4/t2*5-,6-;;;/m10.../s1
InChIKeyMEGIDLIHEMFGQT-DHDOMTOOSA-N
XLogP2.91
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.49
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'four_member_lactones', 'substructure': 'N/A'}

Analyze methane;methyl 2-[(2R,3R)-2-ethyl-4-oxooxetan-3-yl]acetate;methyl 2-[(2S,3S)-3-ethyl-4-oxooxetan-2-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

methyl 8-[(2R,3R)-2-octyl-4-oxooxetan-3-yl]octanoate;methyl 8-[(2S,3S)-3-octyl-4-oxooxetan-2-yl]octanoate
CID 158069393
methyl 8-[(2S,3S)-3-octyloxiran-2-yl]octanoate;methyl 8-[(2R,3R)-2-octyl-4-oxooxetan-3-yl]octanoate
CID 158480835
6-ethyl-3,4,5-trihydroxyoxan-2-one
CID 123675946
(3R,4S,5R)-5-ethyl-3-hydroxy-4-methoxyoxolan-2-one
CID 158397605
methyl 2-(2-ethyl-3,3-dimethyl-4-methylidenecyclobutyl)acetate
CID 135069412
(4S,5R,6R)-6-ethyl-4-hydroxy-3,5-dimethyloxan-2-one
CID 59511089
methyl 2-[(2R,4S,5R)-5-ethyl-4-iodooxolan-2-yl]acetate
CID 10870235
methyl 2-[(3S)-3-(2-methoxy-2-oxoethyl)-1,4,8,11-tetraoxacyclotetradec-2-yl]acetate
CID 177423935
(2S,3R,4S)-2-ethyl-4-methyl-5-oxooxolane-3-carboxylic acid
CID 102013083
3-ethyl-4-(2-hydroxytridecyl)oxetan-2-one
CID 14852567
methyl 2-[(2S,3S)-2-[[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-5-oxooxolan-3-yl]acetate
CID 102056592
methyl 2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetate
CID 129184793

Frequently Asked Questions

What is the IUPAC name of methane;methyl 2-[(2R,3R)-2-ethyl-4-oxooxetan-3-yl]acetate;methyl 2-[(2S,3S)-3-ethyl-4-oxooxetan-2-yl]acetate?
The IUPAC name of methane;methyl 2-[(2R,3R)-2-ethyl-4-oxooxetan-3-yl]acetate;methyl 2-[(2S,3S)-3-ethyl-4-oxooxetan-2-yl]acetate (CID 159541382) is methane;methyl 2-[(2R,3R)-2-ethyl-4-oxooxetan-3-yl]acetate;methyl 2-[(2S,3S)-3-ethyl-4-oxooxetan-2-yl]acetate.
What is the SMILES notation for methane;methyl 2-[(2R,3R)-2-ethyl-4-oxooxetan-3-yl]acetate;methyl 2-[(2S,3S)-3-ethyl-4-oxooxetan-2-yl]acetate?
The canonical SMILES for methane;methyl 2-[(2R,3R)-2-ethyl-4-oxooxetan-3-yl]acetate;methyl 2-[(2S,3S)-3-ethyl-4-oxooxetan-2-yl]acetate is C.C.C.CC[C@@H]1C(=O)O[C@H]1CC(=O)OC.CC[C@H]1OC(=O)[C@@H]1CC(=O)OC.
What is the InChIKey of methane;methyl 2-[(2R,3R)-2-ethyl-4-oxooxetan-3-yl]acetate;methyl 2-[(2S,3S)-3-ethyl-4-oxooxetan-2-yl]acetate?
The InChIKey is MEGIDLIHEMFGQT-DHDOMTOOSA-N. The full InChI is InChI=1S/2C8H12O4.3CH4/c1-3-6-5(8(10)12-6)4-7(9)11-2;1-3-5-6(12-8(5)10)4-7(9)11-2;;;/h2*5-6H,3-4H2,1-2H3;3*1H4/t2*5-,6-;;;/m10.../s1.
What are the key properties of methane;methyl 2-[(2R,3R)-2-ethyl-4-oxooxetan-3-yl]acetate;methyl 2-[(2S,3S)-3-ethyl-4-oxooxetan-2-yl]acetate?
methane;methyl 2-[(2R,3R)-2-ethyl-4-oxooxetan-3-yl]acetate;methyl 2-[(2S,3S)-3-ethyl-4-oxooxetan-2-yl]acetate has a molecular weight of 392.49 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methyl 2-[(2R,3R)-2-ethyl-4-oxooxetan-3-yl]acetate;methyl 2-[(2S,3S)-3-ethyl-4-oxooxetan-2-yl]acetate is sourced from PubChem (CID 159541382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).