[(4R,5S,6R,7S,10R)-4,7-dihydroxy-3-methylidene-1-oxo-10-[(1E,3E)-penta-1,3-dienyl]-2-oxaspiro[4.5]dec-8-en-6-yl] acetate

C17H20O6 — CID 146682191

IUPAC[(4R,5S,6R,7S,10R)-4,7-dihydroxy-3-methylidene-1-oxo-10-[(1E,3E)-penta-1,3-dienyl]-2-oxaspiro[4.5]dec-8-en-6-yl] acetate
SMILESC=C1OC(=O)[C@@]2([C@H](/C=C/C=C/C)C=C[C@H](O)[C@@H]2OC(C)=O)[C@H]1O
InChIInChI=1S/C17H20O6/c1-4-5-6-7-12-8-9-13(19)15(23-11(3)18)17(12)14(20)10(2)22-16(17)21/h4-9,12-15,19-20H,2H2,1,3H3/b5-4+,7-6+/t12-,13+,14+,15+,17+/m1/s1
InChIKeyZVEIUEOBFDXLTO-FWBHNOMLSA-N
MW320.34 g/mol
LogP1.02
Rot. Bonds3

About [(4R,5S,6R,7S,10R)-4,7-dihydroxy-3-methylidene-1-oxo-10-[(1E,3E)-penta-1,3-dienyl]-2-oxaspiro[4.5]dec-8-en-6-yl] acetate

[(4R,5S,6R,7S,10R)-4,7-dihydroxy-3-methylidene-1-oxo-10-[(1E,3E)-penta-1,3-dienyl]-2-oxaspiro[4.5]dec-8-en-6-yl] acetate (PubChem CID 146682191) has the molecular formula C17H20O6 and a molecular weight of 320.34 g/mol. Its IUPAC name is [(4R,5S,6R,7S,10R)-4,7-dihydroxy-3-methylidene-1-oxo-10-[(1E,3E)-penta-1,3-dienyl]-2-oxaspiro[4.5]dec-8-en-6-yl] acetate.

Molecular Properties

Compound Name[(4R,5S,6R,7S,10R)-4,7-dihydroxy-3-methylidene-1-oxo-10-[(1E,3E)-penta-1,3-dienyl]-2-oxaspiro[4.5]dec-8-en-6-yl] acetate
PubChem CID146682191
Molecular FormulaC17H20O6
Molecular Weight320.34 g/mol
Exact Mass320.13
IUPAC Name[(4R,5S,6R,7S,10R)-4,7-dihydroxy-3-methylidene-1-oxo-10-[(1E,3E)-penta-1,3-dienyl]-2-oxaspiro[4.5]dec-8-en-6-yl] acetate
SMILESC=C1OC(=O)[C@@]2([C@H](/C=C/C=C/C)C=C[C@H](O)[C@@H]2OC(C)=O)[C@H]1O
InChIInChI=1S/C17H20O6/c1-4-5-6-7-12-8-9-13(19)15(23-11(3)18)17(12)14(20)10(2)22-16(17)21/h4-9,12-15,19-20H,2H2,1,3H3/b5-4+,7-6+/t12-,13+,14+,15+,17+/m1/s1
InChIKeyZVEIUEOBFDXLTO-FWBHNOMLSA-N
XLogP1.02
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4R,5S,6R,7S,10R)-4,7-dihydroxy-3-methylidene-1-oxo-10-[(1E,3E)-penta-1,3-dienyl]-2-oxaspiro[4.5]dec-8-en-6-yl] acetate?
The IUPAC name of [(4R,5S,6R,7S,10R)-4,7-dihydroxy-3-methylidene-1-oxo-10-[(1E,3E)-penta-1,3-dienyl]-2-oxaspiro[4.5]dec-8-en-6-yl] acetate (CID 146682191) is [(4R,5S,6R,7S,10R)-4,7-dihydroxy-3-methylidene-1-oxo-10-[(1E,3E)-penta-1,3-dienyl]-2-oxaspiro[4.5]dec-8-en-6-yl] acetate.
What is the SMILES notation for [(4R,5S,6R,7S,10R)-4,7-dihydroxy-3-methylidene-1-oxo-10-[(1E,3E)-penta-1,3-dienyl]-2-oxaspiro[4.5]dec-8-en-6-yl] acetate?
The canonical SMILES for [(4R,5S,6R,7S,10R)-4,7-dihydroxy-3-methylidene-1-oxo-10-[(1E,3E)-penta-1,3-dienyl]-2-oxaspiro[4.5]dec-8-en-6-yl] acetate is C=C1OC(=O)[C@@]2([C@H](/C=C/C=C/C)C=C[C@H](O)[C@@H]2OC(C)=O)[C@H]1O.
What is the InChIKey of [(4R,5S,6R,7S,10R)-4,7-dihydroxy-3-methylidene-1-oxo-10-[(1E,3E)-penta-1,3-dienyl]-2-oxaspiro[4.5]dec-8-en-6-yl] acetate?
The InChIKey is ZVEIUEOBFDXLTO-FWBHNOMLSA-N. The full InChI is InChI=1S/C17H20O6/c1-4-5-6-7-12-8-9-13(19)15(23-11(3)18)17(12)14(20)10(2)22-16(17)21/h4-9,12-15,19-20H,2H2,1,3H3/b5-4+,7-6+/t12-,13+,14+,15+,17+/m1/s1.
What are the key properties of [(4R,5S,6R,7S,10R)-4,7-dihydroxy-3-methylidene-1-oxo-10-[(1E,3E)-penta-1,3-dienyl]-2-oxaspiro[4.5]dec-8-en-6-yl] acetate?
[(4R,5S,6R,7S,10R)-4,7-dihydroxy-3-methylidene-1-oxo-10-[(1E,3E)-penta-1,3-dienyl]-2-oxaspiro[4.5]dec-8-en-6-yl] acetate has a molecular weight of 320.34 g/mol, XLogP of 1.02, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5S,6R,7S,10R)-4,7-dihydroxy-3-methylidene-1-oxo-10-[(1E,3E)-penta-1,3-dienyl]-2-oxaspiro[4.5]dec-8-en-6-yl] acetate is sourced from PubChem (CID 146682191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).