3-O-ethyl 2-O-(2-methylpropyl) (2R,3S)-oxirane-2,3-dicarboxylate

C10H16O5 — CID 10242413

IUPAC3-O-ethyl 2-O-(2-methylpropyl) (2R,3S)-oxirane-2,3-dicarboxylate
SMILESCCOC(=O)[C@H]1O[C@H]1C(=O)OCC(C)C
InChIInChI=1S/C10H16O5/c1-4-13-9(11)7-8(15-7)10(12)14-5-6(2)3/h6-8H,4-5H2,1-3H3/t7-,8+/m0/s1
InChIKeyHSERZMLOHZMKFG-JGVFFNPUSA-N
MW216.23 g/mol
LogP0.52
Rot. Bonds5

About 3-O-ethyl 2-O-(2-methylpropyl) (2R,3S)-oxirane-2,3-dicarboxylate

3-O-ethyl 2-O-(2-methylpropyl) (2R,3S)-oxirane-2,3-dicarboxylate (PubChem CID 10242413) has the molecular formula C10H16O5 and a molecular weight of 216.23 g/mol. Its IUPAC name is 3-O-ethyl 2-O-(2-methylpropyl) (2R,3S)-oxirane-2,3-dicarboxylate.

Molecular Properties

Compound Name3-O-ethyl 2-O-(2-methylpropyl) (2R,3S)-oxirane-2,3-dicarboxylate
PubChem CID10242413
Molecular FormulaC10H16O5
Molecular Weight216.23 g/mol
Exact Mass216.10
IUPAC Name3-O-ethyl 2-O-(2-methylpropyl) (2R,3S)-oxirane-2,3-dicarboxylate
SMILESCCOC(=O)[C@H]1O[C@H]1C(=O)OCC(C)C
InChIInChI=1S/C10H16O5/c1-4-13-9(11)7-8(15-7)10(12)14-5-6(2)3/h6-8H,4-5H2,1-3H3/t7-,8+/m0/s1
InChIKeyHSERZMLOHZMKFG-JGVFFNPUSA-N
XLogP0.52
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.23
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

diethyl (2S,3S)-oxirane-2,3-dicarboxylate
CID 7021072
diethyl (4S,5S)-2-propan-2-yl-1,3-dioxolane-4,5-dicarboxylate
CID 22852087
CID 131848895
CID 131848895
ethyl (3S)-3-[[(2S)-4-methyl-1-(2-methylpropoxy)pentan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 24888663
(2S)-2-[[(2S,3S)-3-ethoxycarbonyloxirane-2-carbonyl]amino]-4-methylpentanoic acid
CID 11043936
ethyl (4S,5S)-5-acetyl-2-ethoxy-1,3-dioxolane-4-carboxylate
CID 163982638
ethyl (2S,3S)-3-[[(2S)-4-methyl-1-oxo-1-(propan-2-ylamino)pentan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 22820384
ethyl (2S,3S)-3-[[(2S)-1-(2-methylpropoxy)-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 12051486
dipropyl oxirane-2,3-dicarboxylate
CID 58624990
tetrakis(2-methylpropyl) cyclohexane-1,2,4,5-tetracarboxylate
CID 23444116
ethyl (2S,3S)-3-[5-methyl-3-(3-methylbutylcarbamoyl)hexanoyl]oxirane-2-carboxylate
CID 157480640
2-methylpropyl cyclopropanecarboxylate
CID 549520

Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 2-O-(2-methylpropyl) (2R,3S)-oxirane-2,3-dicarboxylate?
The IUPAC name of 3-O-ethyl 2-O-(2-methylpropyl) (2R,3S)-oxirane-2,3-dicarboxylate (CID 10242413) is 3-O-ethyl 2-O-(2-methylpropyl) (2R,3S)-oxirane-2,3-dicarboxylate.
What is the SMILES notation for 3-O-ethyl 2-O-(2-methylpropyl) (2R,3S)-oxirane-2,3-dicarboxylate?
The canonical SMILES for 3-O-ethyl 2-O-(2-methylpropyl) (2R,3S)-oxirane-2,3-dicarboxylate is CCOC(=O)[C@H]1O[C@H]1C(=O)OCC(C)C.
What is the InChIKey of 3-O-ethyl 2-O-(2-methylpropyl) (2R,3S)-oxirane-2,3-dicarboxylate?
The InChIKey is HSERZMLOHZMKFG-JGVFFNPUSA-N. The full InChI is InChI=1S/C10H16O5/c1-4-13-9(11)7-8(15-7)10(12)14-5-6(2)3/h6-8H,4-5H2,1-3H3/t7-,8+/m0/s1.
What are the key properties of 3-O-ethyl 2-O-(2-methylpropyl) (2R,3S)-oxirane-2,3-dicarboxylate?
3-O-ethyl 2-O-(2-methylpropyl) (2R,3S)-oxirane-2,3-dicarboxylate has a molecular weight of 216.23 g/mol, XLogP of 0.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 2-O-(2-methylpropyl) (2R,3S)-oxirane-2,3-dicarboxylate is sourced from PubChem (CID 10242413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).