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

C12H20O3 — CID 163023111

IUPAC(2S,4R,5Z)-4-hydroxy-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one
SMILESCCC[C@H]1C[C@@H](O)/C=C\CCCC(=O)O1
InChIInChI=1S/C12H20O3/c1-2-6-11-9-10(13)7-4-3-5-8-12(14)15-11/h4,7,10-11,13H,2-3,5-6,8-9H2,1H3/b7-4-/t10-,11-/m0/s1
InChIKeyIWZXZFNLDPFUKQ-LJOBXYEVSA-N
MW212.29 g/mol
LogP2.19
Rot. Bonds2

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

(2S,4R,5Z)-4-hydroxy-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one (PubChem CID 163023111) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is (2S,4R,5Z)-4-hydroxy-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one.

Molecular Properties

Compound Name(2S,4R,5Z)-4-hydroxy-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one
PubChem CID163023111
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name(2S,4R,5Z)-4-hydroxy-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one
SMILESCCC[C@H]1C[C@@H](O)/C=C\CCCC(=O)O1
InChIInChI=1S/C12H20O3/c1-2-6-11-9-10(13)7-4-3-5-8-12(14)15-11/h4,7,10-11,13H,2-3,5-6,8-9H2,1H3/b7-4-/t10-,11-/m0/s1
InChIKeyIWZXZFNLDPFUKQ-LJOBXYEVSA-N
XLogP2.19
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 ≤ 52.19
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 (2S,4R,5Z)-4-hydroxy-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one?
The IUPAC name of (2S,4R,5Z)-4-hydroxy-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one (CID 163023111) is (2S,4R,5Z)-4-hydroxy-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one.
What is the SMILES notation for (2S,4R,5Z)-4-hydroxy-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one?
The canonical SMILES for (2S,4R,5Z)-4-hydroxy-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one is CCC[C@H]1C[C@@H](O)/C=C\CCCC(=O)O1.
What is the InChIKey of (2S,4R,5Z)-4-hydroxy-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one?
The InChIKey is IWZXZFNLDPFUKQ-LJOBXYEVSA-N. The full InChI is InChI=1S/C12H20O3/c1-2-6-11-9-10(13)7-4-3-5-8-12(14)15-11/h4,7,10-11,13H,2-3,5-6,8-9H2,1H3/b7-4-/t10-,11-/m0/s1.
What are the key properties of (2S,4R,5Z)-4-hydroxy-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one?
(2S,4R,5Z)-4-hydroxy-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one has a molecular weight of 212.29 g/mol, XLogP of 2.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,5Z)-4-hydroxy-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one is sourced from PubChem (CID 163023111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).