2-O-ethyl 4-O-methyl (2R,3S,4R)-3-methyl-5-oxooxolane-2,4-dicarboxylate

C10H14O6 — CID 139247556

IUPAC2-O-ethyl 4-O-methyl (2R,3S,4R)-3-methyl-5-oxooxolane-2,4-dicarboxylate
SMILESCCOC(=O)[C@@H]1OC(=O)[C@@H](C(=O)OC)[C@@H]1C
InChIInChI=1S/C10H14O6/c1-4-15-10(13)7-5(2)6(8(11)14-3)9(12)16-7/h5-7H,4H2,1-3H3/t5-,6+,7+/m0/s1
InChIKeyUCHCTHUGIDZXFP-RRKCRQDMSA-N
MW230.22 g/mol
LogP-0.10
Rot. Bonds3

About 2-O-ethyl 4-O-methyl (2R,3S,4R)-3-methyl-5-oxooxolane-2,4-dicarboxylate

2-O-ethyl 4-O-methyl (2R,3S,4R)-3-methyl-5-oxooxolane-2,4-dicarboxylate (PubChem CID 139247556) has the molecular formula C10H14O6 and a molecular weight of 230.22 g/mol. Its IUPAC name is 2-O-ethyl 4-O-methyl (2R,3S,4R)-3-methyl-5-oxooxolane-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-ethyl 4-O-methyl (2R,3S,4R)-3-methyl-5-oxooxolane-2,4-dicarboxylate
PubChem CID139247556
Molecular FormulaC10H14O6
Molecular Weight230.22 g/mol
Exact Mass230.08
IUPAC Name2-O-ethyl 4-O-methyl (2R,3S,4R)-3-methyl-5-oxooxolane-2,4-dicarboxylate
SMILESCCOC(=O)[C@@H]1OC(=O)[C@@H](C(=O)OC)[C@@H]1C
InChIInChI=1S/C10H14O6/c1-4-15-10(13)7-5(2)6(8(11)14-3)9(12)16-7/h5-7H,4H2,1-3H3/t5-,6+,7+/m0/s1
InChIKeyUCHCTHUGIDZXFP-RRKCRQDMSA-N
XLogP-0.10
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 5-0.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl (2R,3R,4R)-3-methyl-4-[(4-methylphenyl)sulfonylamino]-5-oxooxolane-2-carboxylate
CID 11210015
diethyl (2S,3S)-oxirane-2,3-dicarboxylate
CID 7021072
diethyl (4R,5R)-2-methoxy-2-methyl-1,3-dioxolane-4,5-dicarboxylate
CID 14972311
ethyl 6-ethyl-3,5-dimethyl-2,3-dihydro-1,4-oxathiine-2-carboxylate
CID 110189968
ethyl (2R,3S,4S)-4-amino-2-methyl-5-oxooxolane-3-carboxylate
CID 22851703
dimethyl 4-methoxy-5-oxooxolane-2,3-dicarboxylate
CID 118047935
diethyl 3,4-dimethylcyclobutane-1,2-dicarboxylate
CID 121013896
dimethyl (1S,5S,6S,7S)-7-iodo-3-oxo-2-oxabicyclo[3.2.0]heptane-4,6-dicarboxylate
CID 135041164
diethyl (4S,5S)-1,3-dioxolane-4,5-dicarboxylate
CID 6941512
methyl (3S,4R,5R)-5-(3,4-dimethoxyphenyl)-4-methyl-2-oxooxolane-3-carboxylate
CID 10637526
ethyl (2R)-4-oxooxetane-2-carboxylate
CID 45090036
2-O-ethyl 3-O,4-O-dimethyl (1R,2R,6S)-1-methoxy-6-methyl-5-oxo-9-oxabicyclo[4.2.1]non-7-ene-2,3,4-tricarboxylate
CID 101062861

Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 4-O-methyl (2R,3S,4R)-3-methyl-5-oxooxolane-2,4-dicarboxylate?
The IUPAC name of 2-O-ethyl 4-O-methyl (2R,3S,4R)-3-methyl-5-oxooxolane-2,4-dicarboxylate (CID 139247556) is 2-O-ethyl 4-O-methyl (2R,3S,4R)-3-methyl-5-oxooxolane-2,4-dicarboxylate.
What is the SMILES notation for 2-O-ethyl 4-O-methyl (2R,3S,4R)-3-methyl-5-oxooxolane-2,4-dicarboxylate?
The canonical SMILES for 2-O-ethyl 4-O-methyl (2R,3S,4R)-3-methyl-5-oxooxolane-2,4-dicarboxylate is CCOC(=O)[C@@H]1OC(=O)[C@@H](C(=O)OC)[C@@H]1C.
What is the InChIKey of 2-O-ethyl 4-O-methyl (2R,3S,4R)-3-methyl-5-oxooxolane-2,4-dicarboxylate?
The InChIKey is UCHCTHUGIDZXFP-RRKCRQDMSA-N. The full InChI is InChI=1S/C10H14O6/c1-4-15-10(13)7-5(2)6(8(11)14-3)9(12)16-7/h5-7H,4H2,1-3H3/t5-,6+,7+/m0/s1.
What are the key properties of 2-O-ethyl 4-O-methyl (2R,3S,4R)-3-methyl-5-oxooxolane-2,4-dicarboxylate?
2-O-ethyl 4-O-methyl (2R,3S,4R)-3-methyl-5-oxooxolane-2,4-dicarboxylate has a molecular weight of 230.22 g/mol, XLogP of -0.10, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-ethyl 4-O-methyl (2R,3S,4R)-3-methyl-5-oxooxolane-2,4-dicarboxylate is sourced from PubChem (CID 139247556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).