(3E,4R,5R)-3-[(2S,3R)-2-chloro-3-hydroxybutylidene]-4-hydroxy-5-methyloxolan-2-one

C9H13ClO4 — CID 139588315

IUPAC(3E,4R,5R)-3-[(2S,3R)-2-chloro-3-hydroxybutylidene]-4-hydroxy-5-methyloxolan-2-one
SMILESC[C@@H](O)[C@@H](Cl)/C=C1/C(=O)O[C@H](C)[C@@H]1O
InChIInChI=1S/C9H13ClO4/c1-4(11)7(10)3-6-8(12)5(2)14-9(6)13/h3-5,7-8,11-12H,1-2H3/b6-3+/t4-,5-,7+,8+/m1/s1
InChIKeyPYNWQICKVFMNQB-MWTMXDTOSA-N
MW220.65 g/mol
LogP0.21
Rot. Bonds2

About (3E,4R,5R)-3-[(2S,3R)-2-chloro-3-hydroxybutylidene]-4-hydroxy-5-methyloxolan-2-one

(3E,4R,5R)-3-[(2S,3R)-2-chloro-3-hydroxybutylidene]-4-hydroxy-5-methyloxolan-2-one (PubChem CID 139588315) has the molecular formula C9H13ClO4 and a molecular weight of 220.65 g/mol. Its IUPAC name is (3E,4R,5R)-3-[(2S,3R)-2-chloro-3-hydroxybutylidene]-4-hydroxy-5-methyloxolan-2-one.

Molecular Properties

Compound Name(3E,4R,5R)-3-[(2S,3R)-2-chloro-3-hydroxybutylidene]-4-hydroxy-5-methyloxolan-2-one
PubChem CID139588315
Molecular FormulaC9H13ClO4
Molecular Weight220.65 g/mol
Exact Mass220.05
IUPAC Name(3E,4R,5R)-3-[(2S,3R)-2-chloro-3-hydroxybutylidene]-4-hydroxy-5-methyloxolan-2-one
SMILESC[C@@H](O)[C@@H](Cl)/C=C1/C(=O)O[C@H](C)[C@@H]1O
InChIInChI=1S/C9H13ClO4/c1-4(11)7(10)3-6-8(12)5(2)14-9(6)13/h3-5,7-8,11-12H,1-2H3/b6-3+/t4-,5-,7+,8+/m1/s1
InChIKeyPYNWQICKVFMNQB-MWTMXDTOSA-N
XLogP0.21
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.65
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E,4R,5R)-3-[(2S,3R)-2-chloro-3-hydroxybutylidene]-4-hydroxy-5-methyloxolan-2-one?
The IUPAC name of (3E,4R,5R)-3-[(2S,3R)-2-chloro-3-hydroxybutylidene]-4-hydroxy-5-methyloxolan-2-one (CID 139588315) is (3E,4R,5R)-3-[(2S,3R)-2-chloro-3-hydroxybutylidene]-4-hydroxy-5-methyloxolan-2-one.
What is the SMILES notation for (3E,4R,5R)-3-[(2S,3R)-2-chloro-3-hydroxybutylidene]-4-hydroxy-5-methyloxolan-2-one?
The canonical SMILES for (3E,4R,5R)-3-[(2S,3R)-2-chloro-3-hydroxybutylidene]-4-hydroxy-5-methyloxolan-2-one is C[C@@H](O)[C@@H](Cl)/C=C1/C(=O)O[C@H](C)[C@@H]1O.
What is the InChIKey of (3E,4R,5R)-3-[(2S,3R)-2-chloro-3-hydroxybutylidene]-4-hydroxy-5-methyloxolan-2-one?
The InChIKey is PYNWQICKVFMNQB-MWTMXDTOSA-N. The full InChI is InChI=1S/C9H13ClO4/c1-4(11)7(10)3-6-8(12)5(2)14-9(6)13/h3-5,7-8,11-12H,1-2H3/b6-3+/t4-,5-,7+,8+/m1/s1.
What are the key properties of (3E,4R,5R)-3-[(2S,3R)-2-chloro-3-hydroxybutylidene]-4-hydroxy-5-methyloxolan-2-one?
(3E,4R,5R)-3-[(2S,3R)-2-chloro-3-hydroxybutylidene]-4-hydroxy-5-methyloxolan-2-one has a molecular weight of 220.65 g/mol, XLogP of 0.21, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4R,5R)-3-[(2S,3R)-2-chloro-3-hydroxybutylidene]-4-hydroxy-5-methyloxolan-2-one is sourced from PubChem (CID 139588315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).