(1S,5R,6R)-5-[(E)-3,3-diethoxyprop-1-enyl]-5-hydroxy-7-oxabicyclo[4.1.0]hept-3-en-2-one

C13H18O5 — CID 101146442

IUPAC(1S,5R,6R)-5-[(E)-3,3-diethoxyprop-1-enyl]-5-hydroxy-7-oxabicyclo[4.1.0]hept-3-en-2-one
SMILESCCOC(/C=C/[C@@]1(O)C=CC(=O)[C@H]2O[C@H]21)OCC
InChIInChI=1S/C13H18O5/c1-3-16-10(17-4-2)6-8-13(15)7-5-9(14)11-12(13)18-11/h5-8,10-12,15H,3-4H2,1-2H3/b8-6+/t11-,12-,13+/m1/s1
InChIKeyGUCJWZBVXWYALE-VOCCBQJNSA-N
MW254.28 g/mol
LogP0.58
Rot. Bonds6

About (1S,5R,6R)-5-[(E)-3,3-diethoxyprop-1-enyl]-5-hydroxy-7-oxabicyclo[4.1.0]hept-3-en-2-one

(1S,5R,6R)-5-[(E)-3,3-diethoxyprop-1-enyl]-5-hydroxy-7-oxabicyclo[4.1.0]hept-3-en-2-one (PubChem CID 101146442) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is (1S,5R,6R)-5-[(E)-3,3-diethoxyprop-1-enyl]-5-hydroxy-7-oxabicyclo[4.1.0]hept-3-en-2-one.

Molecular Properties

Compound Name(1S,5R,6R)-5-[(E)-3,3-diethoxyprop-1-enyl]-5-hydroxy-7-oxabicyclo[4.1.0]hept-3-en-2-one
PubChem CID101146442
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Name(1S,5R,6R)-5-[(E)-3,3-diethoxyprop-1-enyl]-5-hydroxy-7-oxabicyclo[4.1.0]hept-3-en-2-one
SMILESCCOC(/C=C/[C@@]1(O)C=CC(=O)[C@H]2O[C@H]21)OCC
InChIInChI=1S/C13H18O5/c1-3-16-10(17-4-2)6-8-13(15)7-5-9(14)11-12(13)18-11/h5-8,10-12,15H,3-4H2,1-2H3/b8-6+/t11-,12-,13+/m1/s1
InChIKeyGUCJWZBVXWYALE-VOCCBQJNSA-N
XLogP0.58
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,6R)-5-[(E)-3,3-diethoxyprop-1-enyl]-5-hydroxy-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The IUPAC name of (1S,5R,6R)-5-[(E)-3,3-diethoxyprop-1-enyl]-5-hydroxy-7-oxabicyclo[4.1.0]hept-3-en-2-one (CID 101146442) is (1S,5R,6R)-5-[(E)-3,3-diethoxyprop-1-enyl]-5-hydroxy-7-oxabicyclo[4.1.0]hept-3-en-2-one.
What is the SMILES notation for (1S,5R,6R)-5-[(E)-3,3-diethoxyprop-1-enyl]-5-hydroxy-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The canonical SMILES for (1S,5R,6R)-5-[(E)-3,3-diethoxyprop-1-enyl]-5-hydroxy-7-oxabicyclo[4.1.0]hept-3-en-2-one is CCOC(/C=C/[C@@]1(O)C=CC(=O)[C@H]2O[C@H]21)OCC.
What is the InChIKey of (1S,5R,6R)-5-[(E)-3,3-diethoxyprop-1-enyl]-5-hydroxy-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The InChIKey is GUCJWZBVXWYALE-VOCCBQJNSA-N. The full InChI is InChI=1S/C13H18O5/c1-3-16-10(17-4-2)6-8-13(15)7-5-9(14)11-12(13)18-11/h5-8,10-12,15H,3-4H2,1-2H3/b8-6+/t11-,12-,13+/m1/s1.
What are the key properties of (1S,5R,6R)-5-[(E)-3,3-diethoxyprop-1-enyl]-5-hydroxy-7-oxabicyclo[4.1.0]hept-3-en-2-one?
(1S,5R,6R)-5-[(E)-3,3-diethoxyprop-1-enyl]-5-hydroxy-7-oxabicyclo[4.1.0]hept-3-en-2-one has a molecular weight of 254.28 g/mol, XLogP of 0.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6R)-5-[(E)-3,3-diethoxyprop-1-enyl]-5-hydroxy-7-oxabicyclo[4.1.0]hept-3-en-2-one is sourced from PubChem (CID 101146442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).