(4S,5E,8S)-4-hydroxy-8-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one

C12H20O3 — CID 154497316

IUPAC(4S,5E,8S)-4-hydroxy-8-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one
SMILESCCC[C@H]1C/C=C/[C@@H](O)CCOC(=O)C1
InChIInChI=1S/C12H20O3/c1-2-4-10-5-3-6-11(13)7-8-15-12(14)9-10/h3,6,10-11,13H,2,4-5,7-9H2,1H3/b6-3+/t10-,11+/m0/s1
InChIKeyCASPZVOADDYHKH-YBGSMITQSA-N
MW212.29 g/mol
LogP2.05
Rot. Bonds2

About (4S,5E,8S)-4-hydroxy-8-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one

(4S,5E,8S)-4-hydroxy-8-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one (PubChem CID 154497316) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is (4S,5E,8S)-4-hydroxy-8-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one.

Molecular Properties

Compound Name(4S,5E,8S)-4-hydroxy-8-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one
PubChem CID154497316
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name(4S,5E,8S)-4-hydroxy-8-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one
SMILESCCC[C@H]1C/C=C/[C@@H](O)CCOC(=O)C1
InChIInChI=1S/C12H20O3/c1-2-4-10-5-3-6-11(13)7-8-15-12(14)9-10/h3,6,10-11,13H,2,4-5,7-9H2,1H3/b6-3+/t10-,11+/m0/s1
InChIKeyCASPZVOADDYHKH-YBGSMITQSA-N
XLogP2.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,5E,8S)-4-hydroxy-8-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one?
The IUPAC name of (4S,5E,8S)-4-hydroxy-8-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one (CID 154497316) is (4S,5E,8S)-4-hydroxy-8-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one.
What is the SMILES notation for (4S,5E,8S)-4-hydroxy-8-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one?
The canonical SMILES for (4S,5E,8S)-4-hydroxy-8-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one is CCC[C@H]1C/C=C/[C@@H](O)CCOC(=O)C1.
What is the InChIKey of (4S,5E,8S)-4-hydroxy-8-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one?
The InChIKey is CASPZVOADDYHKH-YBGSMITQSA-N. The full InChI is InChI=1S/C12H20O3/c1-2-4-10-5-3-6-11(13)7-8-15-12(14)9-10/h3,6,10-11,13H,2,4-5,7-9H2,1H3/b6-3+/t10-,11+/m0/s1.
What are the key properties of (4S,5E,8S)-4-hydroxy-8-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one?
(4S,5E,8S)-4-hydroxy-8-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one has a molecular weight of 212.29 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5E,8S)-4-hydroxy-8-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one is sourced from PubChem (CID 154497316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).