6-[(E,6R)-6-hydroxyhept-1-enyl]-2,2-dimethyl-1,3-dioxin-4-one

C13H20O4 — CID 14446774

IUPAC6-[(E,6R)-6-hydroxyhept-1-enyl]-2,2-dimethyl-1,3-dioxin-4-one
SMILESC[C@@H](O)CCC/C=C/C1=CC(=O)OC(C)(C)O1
InChIInChI=1S/C13H20O4/c1-10(14)7-5-4-6-8-11-9-12(15)17-13(2,3)16-11/h6,8-10,14H,4-5,7H2,1-3H3/b8-6+/t10-/m1/s1
InChIKeyJPXNKVAGZKQYPD-QEHWCHDUSA-N
MW240.30 g/mol
LogP2.29
Rot. Bonds5

About 6-[(E,6R)-6-hydroxyhept-1-enyl]-2,2-dimethyl-1,3-dioxin-4-one

6-[(E,6R)-6-hydroxyhept-1-enyl]-2,2-dimethyl-1,3-dioxin-4-one (PubChem CID 14446774) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is 6-[(E,6R)-6-hydroxyhept-1-enyl]-2,2-dimethyl-1,3-dioxin-4-one.

Molecular Properties

Compound Name6-[(E,6R)-6-hydroxyhept-1-enyl]-2,2-dimethyl-1,3-dioxin-4-one
PubChem CID14446774
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name6-[(E,6R)-6-hydroxyhept-1-enyl]-2,2-dimethyl-1,3-dioxin-4-one
SMILESC[C@@H](O)CCC/C=C/C1=CC(=O)OC(C)(C)O1
InChIInChI=1S/C13H20O4/c1-10(14)7-5-4-6-8-11-9-12(15)17-13(2,3)16-11/h6,8-10,14H,4-5,7H2,1-3H3/b8-6+/t10-/m1/s1
InChIKeyJPXNKVAGZKQYPD-QEHWCHDUSA-N
XLogP2.29
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(E,6R)-6-hydroxyhept-1-enyl]-2,2-dimethyl-1,3-dioxin-4-one?
The IUPAC name of 6-[(E,6R)-6-hydroxyhept-1-enyl]-2,2-dimethyl-1,3-dioxin-4-one (CID 14446774) is 6-[(E,6R)-6-hydroxyhept-1-enyl]-2,2-dimethyl-1,3-dioxin-4-one.
What is the SMILES notation for 6-[(E,6R)-6-hydroxyhept-1-enyl]-2,2-dimethyl-1,3-dioxin-4-one?
The canonical SMILES for 6-[(E,6R)-6-hydroxyhept-1-enyl]-2,2-dimethyl-1,3-dioxin-4-one is C[C@@H](O)CCC/C=C/C1=CC(=O)OC(C)(C)O1.
What is the InChIKey of 6-[(E,6R)-6-hydroxyhept-1-enyl]-2,2-dimethyl-1,3-dioxin-4-one?
The InChIKey is JPXNKVAGZKQYPD-QEHWCHDUSA-N. The full InChI is InChI=1S/C13H20O4/c1-10(14)7-5-4-6-8-11-9-12(15)17-13(2,3)16-11/h6,8-10,14H,4-5,7H2,1-3H3/b8-6+/t10-/m1/s1.
What are the key properties of 6-[(E,6R)-6-hydroxyhept-1-enyl]-2,2-dimethyl-1,3-dioxin-4-one?
6-[(E,6R)-6-hydroxyhept-1-enyl]-2,2-dimethyl-1,3-dioxin-4-one has a molecular weight of 240.30 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E,6R)-6-hydroxyhept-1-enyl]-2,2-dimethyl-1,3-dioxin-4-one is sourced from PubChem (CID 14446774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).