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

C12H20O4 — CID 72946877

IUPAC(2R,3S,5E,9R)-3,9-dihydroxy-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one
SMILESCCC[C@H]1OC(=O)[C@H](O)CC/C=C/C[C@@H]1O
InChIInChI=1S/C12H20O4/c1-2-6-11-9(13)7-4-3-5-8-10(14)12(15)16-11/h3-4,9-11,13-14H,2,5-8H2,1H3/b4-3+/t9-,10+,11+/m0/s1
InChIKeyDXOFARPHUWMJSP-BJPDOBEOSA-N
MW228.29 g/mol
LogP1.16
Rot. Bonds2

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

(2R,3S,5E,9R)-3,9-dihydroxy-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one (PubChem CID 72946877) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is (2R,3S,5E,9R)-3,9-dihydroxy-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one.

Molecular Properties

Compound Name(2R,3S,5E,9R)-3,9-dihydroxy-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one
PubChem CID72946877
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name(2R,3S,5E,9R)-3,9-dihydroxy-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one
SMILESCCC[C@H]1OC(=O)[C@H](O)CC/C=C/C[C@@H]1O
InChIInChI=1S/C12H20O4/c1-2-6-11-9(13)7-4-3-5-8-10(14)12(15)16-11/h3-4,9-11,13-14H,2,5-8H2,1H3/b4-3+/t9-,10+,11+/m0/s1
InChIKeyDXOFARPHUWMJSP-BJPDOBEOSA-N
XLogP1.16
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (2R,3S,5E,9R)-3,9-dihydroxy-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one?
The IUPAC name of (2R,3S,5E,9R)-3,9-dihydroxy-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one (CID 72946877) is (2R,3S,5E,9R)-3,9-dihydroxy-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one.
What is the SMILES notation for (2R,3S,5E,9R)-3,9-dihydroxy-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one?
The canonical SMILES for (2R,3S,5E,9R)-3,9-dihydroxy-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one is CCC[C@H]1OC(=O)[C@H](O)CC/C=C/C[C@@H]1O.
What is the InChIKey of (2R,3S,5E,9R)-3,9-dihydroxy-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one?
The InChIKey is DXOFARPHUWMJSP-BJPDOBEOSA-N. The full InChI is InChI=1S/C12H20O4/c1-2-6-11-9(13)7-4-3-5-8-10(14)12(15)16-11/h3-4,9-11,13-14H,2,5-8H2,1H3/b4-3+/t9-,10+,11+/m0/s1.
What are the key properties of (2R,3S,5E,9R)-3,9-dihydroxy-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one?
(2R,3S,5E,9R)-3,9-dihydroxy-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one has a molecular weight of 228.29 g/mol, XLogP of 1.16, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5E,9R)-3,9-dihydroxy-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one is sourced from PubChem (CID 72946877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).