[(3S,4S)-4-hydroxy-5-oxooxolan-3-yl]methyl (E)-3-[(2S,3R)-3-methyloxiran-2-yl]prop-2-enoate

C11H14O6 — CID 101129271

IUPAC[(3S,4S)-4-hydroxy-5-oxooxolan-3-yl]methyl (E)-3-[(2S,3R)-3-methyloxiran-2-yl]prop-2-enoate
SMILESC[C@H]1O[C@H]1/C=C/C(=O)OC[C@H]1COC(=O)[C@H]1O
InChIInChI=1S/C11H14O6/c1-6-8(17-6)2-3-9(12)15-4-7-5-16-11(14)10(7)13/h2-3,6-8,10,13H,4-5H2,1H3/b3-2+/t6-,7+,8+,10+/m1/s1
InChIKeyMDZROSJVVHMKCB-IHPZTQSASA-N
MW242.23 g/mol
LogP-0.59
Rot. Bonds4

About [(3S,4S)-4-hydroxy-5-oxooxolan-3-yl]methyl (E)-3-[(2S,3R)-3-methyloxiran-2-yl]prop-2-enoate

[(3S,4S)-4-hydroxy-5-oxooxolan-3-yl]methyl (E)-3-[(2S,3R)-3-methyloxiran-2-yl]prop-2-enoate (PubChem CID 101129271) has the molecular formula C11H14O6 and a molecular weight of 242.23 g/mol. Its IUPAC name is [(3S,4S)-4-hydroxy-5-oxooxolan-3-yl]methyl (E)-3-[(2S,3R)-3-methyloxiran-2-yl]prop-2-enoate.

Molecular Properties

Compound Name[(3S,4S)-4-hydroxy-5-oxooxolan-3-yl]methyl (E)-3-[(2S,3R)-3-methyloxiran-2-yl]prop-2-enoate
PubChem CID101129271
Molecular FormulaC11H14O6
Molecular Weight242.23 g/mol
Exact Mass242.08
IUPAC Name[(3S,4S)-4-hydroxy-5-oxooxolan-3-yl]methyl (E)-3-[(2S,3R)-3-methyloxiran-2-yl]prop-2-enoate
SMILESC[C@H]1O[C@H]1/C=C/C(=O)OC[C@H]1COC(=O)[C@H]1O
InChIInChI=1S/C11H14O6/c1-6-8(17-6)2-3-9(12)15-4-7-5-16-11(14)10(7)13/h2-3,6-8,10,13H,4-5H2,1H3/b3-2+/t6-,7+,8+,10+/m1/s1
InChIKeyMDZROSJVVHMKCB-IHPZTQSASA-N
XLogP-0.59
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 5-0.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-4-hydroxy-5-oxooxolan-3-yl]methyl (E)-3-[(2S,3R)-3-methyloxiran-2-yl]prop-2-enoate?
The IUPAC name of [(3S,4S)-4-hydroxy-5-oxooxolan-3-yl]methyl (E)-3-[(2S,3R)-3-methyloxiran-2-yl]prop-2-enoate (CID 101129271) is [(3S,4S)-4-hydroxy-5-oxooxolan-3-yl]methyl (E)-3-[(2S,3R)-3-methyloxiran-2-yl]prop-2-enoate.
What is the SMILES notation for [(3S,4S)-4-hydroxy-5-oxooxolan-3-yl]methyl (E)-3-[(2S,3R)-3-methyloxiran-2-yl]prop-2-enoate?
The canonical SMILES for [(3S,4S)-4-hydroxy-5-oxooxolan-3-yl]methyl (E)-3-[(2S,3R)-3-methyloxiran-2-yl]prop-2-enoate is C[C@H]1O[C@H]1/C=C/C(=O)OC[C@H]1COC(=O)[C@H]1O.
What is the InChIKey of [(3S,4S)-4-hydroxy-5-oxooxolan-3-yl]methyl (E)-3-[(2S,3R)-3-methyloxiran-2-yl]prop-2-enoate?
The InChIKey is MDZROSJVVHMKCB-IHPZTQSASA-N. The full InChI is InChI=1S/C11H14O6/c1-6-8(17-6)2-3-9(12)15-4-7-5-16-11(14)10(7)13/h2-3,6-8,10,13H,4-5H2,1H3/b3-2+/t6-,7+,8+,10+/m1/s1.
What are the key properties of [(3S,4S)-4-hydroxy-5-oxooxolan-3-yl]methyl (E)-3-[(2S,3R)-3-methyloxiran-2-yl]prop-2-enoate?
[(3S,4S)-4-hydroxy-5-oxooxolan-3-yl]methyl (E)-3-[(2S,3R)-3-methyloxiran-2-yl]prop-2-enoate has a molecular weight of 242.23 g/mol, XLogP of -0.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-4-hydroxy-5-oxooxolan-3-yl]methyl (E)-3-[(2S,3R)-3-methyloxiran-2-yl]prop-2-enoate is sourced from PubChem (CID 101129271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).