(4S,5R,6R)-6-[(E)-but-2-en-2-yl]-4-hydroxy-3,3,5-trimethyloxan-2-one

C12H20O3 — CID 14376452

IUPAC(4S,5R,6R)-6-[(E)-but-2-en-2-yl]-4-hydroxy-3,3,5-trimethyloxan-2-one
SMILESC/C=C(\C)[C@@H]1OC(=O)C(C)(C)[C@@H](O)[C@H]1C
InChIInChI=1S/C12H20O3/c1-6-7(2)9-8(3)10(13)12(4,5)11(14)15-9/h6,8-10,13H,1-5H3/b7-6+/t8-,9-,10-/m0/s1
InChIKeyTXJOTIFCEKOXSM-WQPYABEOSA-N
MW212.29 g/mol
LogP1.90
Rot. Bonds1

About (4S,5R,6R)-6-[(E)-but-2-en-2-yl]-4-hydroxy-3,3,5-trimethyloxan-2-one

(4S,5R,6R)-6-[(E)-but-2-en-2-yl]-4-hydroxy-3,3,5-trimethyloxan-2-one (PubChem CID 14376452) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is (4S,5R,6R)-6-[(E)-but-2-en-2-yl]-4-hydroxy-3,3,5-trimethyloxan-2-one.

Molecular Properties

Compound Name(4S,5R,6R)-6-[(E)-but-2-en-2-yl]-4-hydroxy-3,3,5-trimethyloxan-2-one
PubChem CID14376452
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name(4S,5R,6R)-6-[(E)-but-2-en-2-yl]-4-hydroxy-3,3,5-trimethyloxan-2-one
SMILESC/C=C(\C)[C@@H]1OC(=O)C(C)(C)[C@@H](O)[C@H]1C
InChIInChI=1S/C12H20O3/c1-6-7(2)9-8(3)10(13)12(4,5)11(14)15-9/h6,8-10,13H,1-5H3/b7-6+/t8-,9-,10-/m0/s1
InChIKeyTXJOTIFCEKOXSM-WQPYABEOSA-N
XLogP1.90
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4S,5R,6R)-6-[(E)-but-2-en-2-yl]-4-hydroxy-3,3,5-trimethyloxan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S,5R,6R)-6-[(E)-but-2-en-2-yl]-4-hydroxy-3,3,5-trimethyloxan-2-one?
The IUPAC name of (4S,5R,6R)-6-[(E)-but-2-en-2-yl]-4-hydroxy-3,3,5-trimethyloxan-2-one (CID 14376452) is (4S,5R,6R)-6-[(E)-but-2-en-2-yl]-4-hydroxy-3,3,5-trimethyloxan-2-one.
What is the SMILES notation for (4S,5R,6R)-6-[(E)-but-2-en-2-yl]-4-hydroxy-3,3,5-trimethyloxan-2-one?
The canonical SMILES for (4S,5R,6R)-6-[(E)-but-2-en-2-yl]-4-hydroxy-3,3,5-trimethyloxan-2-one is C/C=C(\C)[C@@H]1OC(=O)C(C)(C)[C@@H](O)[C@H]1C.
What is the InChIKey of (4S,5R,6R)-6-[(E)-but-2-en-2-yl]-4-hydroxy-3,3,5-trimethyloxan-2-one?
The InChIKey is TXJOTIFCEKOXSM-WQPYABEOSA-N. The full InChI is InChI=1S/C12H20O3/c1-6-7(2)9-8(3)10(13)12(4,5)11(14)15-9/h6,8-10,13H,1-5H3/b7-6+/t8-,9-,10-/m0/s1.
What are the key properties of (4S,5R,6R)-6-[(E)-but-2-en-2-yl]-4-hydroxy-3,3,5-trimethyloxan-2-one?
(4S,5R,6R)-6-[(E)-but-2-en-2-yl]-4-hydroxy-3,3,5-trimethyloxan-2-one has a molecular weight of 212.29 g/mol, XLogP of 1.90, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6R)-6-[(E)-but-2-en-2-yl]-4-hydroxy-3,3,5-trimethyloxan-2-one is sourced from PubChem (CID 14376452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).