ethyl (2R,5S)-5-hydroxy-5-[(1S)-1-hydroxyethyl]-4-oxooxolane-2-carboxylate

C9H14O6 — CID 162941933

IUPACethyl (2R,5S)-5-hydroxy-5-[(1S)-1-hydroxyethyl]-4-oxooxolane-2-carboxylate
SMILESCCOC(=O)[C@H]1CC(=O)[C@](O)([C@H](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/t5-,6+,9-/m0/s1
InChIKeyCVBPSUAJSKDJNU-MYINAIGISA-N
MW218.20 g/mol
LogP-1.02
Rot. Bonds3

About ethyl (2R,5S)-5-hydroxy-5-[(1S)-1-hydroxyethyl]-4-oxooxolane-2-carboxylate

ethyl (2R,5S)-5-hydroxy-5-[(1S)-1-hydroxyethyl]-4-oxooxolane-2-carboxylate (PubChem CID 162941933) has the molecular formula C9H14O6 and a molecular weight of 218.20 g/mol. Its IUPAC name is ethyl (2R,5S)-5-hydroxy-5-[(1S)-1-hydroxyethyl]-4-oxooxolane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,5S)-5-hydroxy-5-[(1S)-1-hydroxyethyl]-4-oxooxolane-2-carboxylate
PubChem CID162941933
Molecular FormulaC9H14O6
Molecular Weight218.20 g/mol
Exact Mass218.08
IUPAC Nameethyl (2R,5S)-5-hydroxy-5-[(1S)-1-hydroxyethyl]-4-oxooxolane-2-carboxylate
SMILESCCOC(=O)[C@H]1CC(=O)[C@](O)([C@H](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/t5-,6+,9-/m0/s1
InChIKeyCVBPSUAJSKDJNU-MYINAIGISA-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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Related Compounds

D-Glucoheptono-1,4-lactone
CID 108880
D-fructofuranuronic acid
CID 439343
(5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxyoxolane-2,3-dione
CID 54523248
3,4-Dihydroxy-5-(1,2,3-trihydroxypropyl)oxolan-2-one
CID 78942
3,4-Dihydroxy-5-(1,2,3,4-tetrahydroxybutyl)oxolan-2-one
CID 219893
3,4,5-Trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-carboxylic acid methyl ester
CID 12775384
methyl (2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate
CID 44354636
6-O-Palmitoyl-L-ascorbate
CID 44588046
D-glycero-D-gulo-Heptonic acid, gamma-lactone
CID 2723843
Altenin
CID 3084174
D-glycero-L-manno-Heptonic acid, gamma-lactone
CID 89696
D-fructofuranuronate
CID 25245784

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,5S)-5-hydroxy-5-[(1S)-1-hydroxyethyl]-4-oxooxolane-2-carboxylate?
The IUPAC name of ethyl (2R,5S)-5-hydroxy-5-[(1S)-1-hydroxyethyl]-4-oxooxolane-2-carboxylate (CID 162941933) is ethyl (2R,5S)-5-hydroxy-5-[(1S)-1-hydroxyethyl]-4-oxooxolane-2-carboxylate.
What is the SMILES notation for ethyl (2R,5S)-5-hydroxy-5-[(1S)-1-hydroxyethyl]-4-oxooxolane-2-carboxylate?
The canonical SMILES for ethyl (2R,5S)-5-hydroxy-5-[(1S)-1-hydroxyethyl]-4-oxooxolane-2-carboxylate is CCOC(=O)[C@H]1CC(=O)[C@](O)([C@H](C)O)O1.
What is the InChIKey of ethyl (2R,5S)-5-hydroxy-5-[(1S)-1-hydroxyethyl]-4-oxooxolane-2-carboxylate?
The InChIKey is CVBPSUAJSKDJNU-MYINAIGISA-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/t5-,6+,9-/m0/s1.
What are the key properties of ethyl (2R,5S)-5-hydroxy-5-[(1S)-1-hydroxyethyl]-4-oxooxolane-2-carboxylate?
ethyl (2R,5S)-5-hydroxy-5-[(1S)-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 (2R,5S)-5-hydroxy-5-[(1S)-1-hydroxyethyl]-4-oxooxolane-2-carboxylate is sourced from PubChem (CID 162941933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).