ethyl 5-hydroxy-5-(1-hydroxyethyl)-4-oxooxolane-2-carboxylate

C9H14O6 — CID 3084174

IUPACethyl 5-hydroxy-5-(1-hydroxyethyl)-4-oxooxolane-2-carboxylate
SMILESCCOC(=O)C1CC(=O)C(O)(C(C)O)O1
InChIInChI=1S/C9H14O6/c1-3-14-8(12)6-4-7(11)9(13,15-6)5(2)10/h5-6,10,13H,3-4H2,1-2H3
InChIKeyCVBPSUAJSKDJNU-UHFFFAOYSA-N
MW218.20 g/mol
LogP-1.02
Rot. Bonds3

About ethyl 5-hydroxy-5-(1-hydroxyethyl)-4-oxooxolane-2-carboxylate

ethyl 5-hydroxy-5-(1-hydroxyethyl)-4-oxooxolane-2-carboxylate (PubChem CID 3084174) has the molecular formula C9H14O6 and a molecular weight of 218.20 g/mol. Its IUPAC name is ethyl 5-hydroxy-5-(1-hydroxyethyl)-4-oxooxolane-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-hydroxy-5-(1-hydroxyethyl)-4-oxooxolane-2-carboxylate
PubChem CID3084174
Molecular FormulaC9H14O6
Molecular Weight218.20 g/mol
Exact Mass218.08
IUPAC Nameethyl 5-hydroxy-5-(1-hydroxyethyl)-4-oxooxolane-2-carboxylate
SMILESCCOC(=O)C1CC(=O)C(O)(C(C)O)O1
InChIInChI=1S/C9H14O6/c1-3-14-8(12)6-4-7(11)9(13,15-6)5(2)10/h5-6,10,13H,3-4H2,1-2H3
InChIKeyCVBPSUAJSKDJNU-UHFFFAOYSA-N
XLogP-1.02
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.20
LogP ≤ 5-1.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-hydroxy-5-(1-hydroxyethyl)-4-oxooxolane-2-carboxylate?
The IUPAC name of ethyl 5-hydroxy-5-(1-hydroxyethyl)-4-oxooxolane-2-carboxylate (CID 3084174) is ethyl 5-hydroxy-5-(1-hydroxyethyl)-4-oxooxolane-2-carboxylate.
What is the SMILES notation for ethyl 5-hydroxy-5-(1-hydroxyethyl)-4-oxooxolane-2-carboxylate?
The canonical SMILES for ethyl 5-hydroxy-5-(1-hydroxyethyl)-4-oxooxolane-2-carboxylate is CCOC(=O)C1CC(=O)C(O)(C(C)O)O1.
What is the InChIKey of ethyl 5-hydroxy-5-(1-hydroxyethyl)-4-oxooxolane-2-carboxylate?
The InChIKey is CVBPSUAJSKDJNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O6/c1-3-14-8(12)6-4-7(11)9(13,15-6)5(2)10/h5-6,10,13H,3-4H2,1-2H3.
What are the key properties of ethyl 5-hydroxy-5-(1-hydroxyethyl)-4-oxooxolane-2-carboxylate?
ethyl 5-hydroxy-5-(1-hydroxyethyl)-4-oxooxolane-2-carboxylate has a molecular weight of 218.20 g/mol, XLogP of -1.02, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-hydroxy-5-(1-hydroxyethyl)-4-oxooxolane-2-carboxylate is sourced from PubChem (CID 3084174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).