(3R,4S)-3-hydroxy-4-(hydroxymethyl)-3-[(E)-3-[(2S,3R)-3-methyloxiran-2-yl]prop-2-enoyl]oxolan-2-one

C11H14O6 — CID 11322443

IUPAC(3R,4S)-3-hydroxy-4-(hydroxymethyl)-3-[(E)-3-[(2S,3R)-3-methyloxiran-2-yl]prop-2-enoyl]oxolan-2-one
SMILESC[C@H]1O[C@H]1/C=C/C(=O)[C@@]1(O)C(=O)OC[C@@H]1CO
InChIInChI=1S/C11H14O6/c1-6-8(17-6)2-3-9(13)11(15)7(4-12)5-16-10(11)14/h2-3,6-8,12,15H,4-5H2,1H3/b3-2+/t6-,7+,8+,11-/m1/s1
InChIKeyNDWZCKPIOWDQOR-WTCWJIQASA-N
MW242.23 g/mol
LogP-1.20
Rot. Bonds4

About (3R,4S)-3-hydroxy-4-(hydroxymethyl)-3-[(E)-3-[(2S,3R)-3-methyloxiran-2-yl]prop-2-enoyl]oxolan-2-one

(3R,4S)-3-hydroxy-4-(hydroxymethyl)-3-[(E)-3-[(2S,3R)-3-methyloxiran-2-yl]prop-2-enoyl]oxolan-2-one (PubChem CID 11322443) has the molecular formula C11H14O6 and a molecular weight of 242.23 g/mol. Its IUPAC name is (3R,4S)-3-hydroxy-4-(hydroxymethyl)-3-[(E)-3-[(2S,3R)-3-methyloxiran-2-yl]prop-2-enoyl]oxolan-2-one.

Molecular Properties

Compound Name(3R,4S)-3-hydroxy-4-(hydroxymethyl)-3-[(E)-3-[(2S,3R)-3-methyloxiran-2-yl]prop-2-enoyl]oxolan-2-one
PubChem CID11322443
Molecular FormulaC11H14O6
Molecular Weight242.23 g/mol
Exact Mass242.08
IUPAC Name(3R,4S)-3-hydroxy-4-(hydroxymethyl)-3-[(E)-3-[(2S,3R)-3-methyloxiran-2-yl]prop-2-enoyl]oxolan-2-one
SMILESC[C@H]1O[C@H]1/C=C/C(=O)[C@@]1(O)C(=O)OC[C@@H]1CO
InChIInChI=1S/C11H14O6/c1-6-8(17-6)2-3-9(13)11(15)7(4-12)5-16-10(11)14/h2-3,6-8,12,15H,4-5H2,1H3/b3-2+/t6-,7+,8+,11-/m1/s1
InChIKeyNDWZCKPIOWDQOR-WTCWJIQASA-N
XLogP-1.20
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 5-1.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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 (3R,4S)-3-hydroxy-4-(hydroxymethyl)-3-[(E)-3-[(2S,3R)-3-methyloxiran-2-yl]prop-2-enoyl]oxolan-2-one?
The IUPAC name of (3R,4S)-3-hydroxy-4-(hydroxymethyl)-3-[(E)-3-[(2S,3R)-3-methyloxiran-2-yl]prop-2-enoyl]oxolan-2-one (CID 11322443) is (3R,4S)-3-hydroxy-4-(hydroxymethyl)-3-[(E)-3-[(2S,3R)-3-methyloxiran-2-yl]prop-2-enoyl]oxolan-2-one.
What is the SMILES notation for (3R,4S)-3-hydroxy-4-(hydroxymethyl)-3-[(E)-3-[(2S,3R)-3-methyloxiran-2-yl]prop-2-enoyl]oxolan-2-one?
The canonical SMILES for (3R,4S)-3-hydroxy-4-(hydroxymethyl)-3-[(E)-3-[(2S,3R)-3-methyloxiran-2-yl]prop-2-enoyl]oxolan-2-one is C[C@H]1O[C@H]1/C=C/C(=O)[C@@]1(O)C(=O)OC[C@@H]1CO.
What is the InChIKey of (3R,4S)-3-hydroxy-4-(hydroxymethyl)-3-[(E)-3-[(2S,3R)-3-methyloxiran-2-yl]prop-2-enoyl]oxolan-2-one?
The InChIKey is NDWZCKPIOWDQOR-WTCWJIQASA-N. The full InChI is InChI=1S/C11H14O6/c1-6-8(17-6)2-3-9(13)11(15)7(4-12)5-16-10(11)14/h2-3,6-8,12,15H,4-5H2,1H3/b3-2+/t6-,7+,8+,11-/m1/s1.
What are the key properties of (3R,4S)-3-hydroxy-4-(hydroxymethyl)-3-[(E)-3-[(2S,3R)-3-methyloxiran-2-yl]prop-2-enoyl]oxolan-2-one?
(3R,4S)-3-hydroxy-4-(hydroxymethyl)-3-[(E)-3-[(2S,3R)-3-methyloxiran-2-yl]prop-2-enoyl]oxolan-2-one has a molecular weight of 242.23 g/mol, XLogP of -1.20, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-hydroxy-4-(hydroxymethyl)-3-[(E)-3-[(2S,3R)-3-methyloxiran-2-yl]prop-2-enoyl]oxolan-2-one is sourced from PubChem (CID 11322443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).