3-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione

C18H20O6 — CID 50887631

IUPAC3-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione
SMILESCCOc1cc(C=C2C(=O)OC3(CCCCC3)OC2=O)ccc1O
InChIInChI=1S/C18H20O6/c1-2-22-15-11-12(6-7-14(15)19)10-13-16(20)23-18(24-17(13)21)8-4-3-5-9-18/h6-7,10-11,19H,2-5,8-9H2,1H3
InChIKeyZOPDBGSDGIDSOE-UHFFFAOYSA-N
MW332.35 g/mol
LogP2.93
Rot. Bonds3

About 3-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione

3-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione (PubChem CID 50887631) has the molecular formula C18H20O6 and a molecular weight of 332.35 g/mol. Its IUPAC name is 3-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione.

Molecular Properties

Compound Name3-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione
PubChem CID50887631
Molecular FormulaC18H20O6
Molecular Weight332.35 g/mol
Exact Mass332.13
IUPAC Name3-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione
SMILESCCOc1cc(C=C2C(=O)OC3(CCCCC3)OC2=O)ccc1O
InChIInChI=1S/C18H20O6/c1-2-22-15-11-12(6-7-14(15)19)10-13-16(20)23-18(24-17(13)21)8-4-3-5-9-18/h6-7,10-11,19H,2-5,8-9H2,1H3
InChIKeyZOPDBGSDGIDSOE-UHFFFAOYSA-N
XLogP2.93
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

8-[(3-hydroxy-4-methoxyphenyl)methylidene]-6,10-dioxaspiro[4.5]decane-7,9-dione
CID 4526453
3-[(4-hydroxy-3-nitrophenyl)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione
CID 1490808
3-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione
CID 3130452
5-[(3-ethoxy-4-methylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168597943
3-[[4-[(2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)methyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 1027004
(5E)-1-tert-butyl-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 5338147
(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
CID 917009
5-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168597869
(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 5415665
5-bromo-3-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1H-indol-2-one
CID 5079357
3-ethoxy-4-hydroxybenzaldehyde;formic acid
CID 175904717
propan-2-yl 2-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-ethoxyphenoxy]acetate
CID 168599250

Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione?
The IUPAC name of 3-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione (CID 50887631) is 3-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione.
What is the SMILES notation for 3-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione?
The canonical SMILES for 3-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione is CCOc1cc(C=C2C(=O)OC3(CCCCC3)OC2=O)ccc1O.
What is the InChIKey of 3-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione?
The InChIKey is ZOPDBGSDGIDSOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O6/c1-2-22-15-11-12(6-7-14(15)19)10-13-16(20)23-18(24-17(13)21)8-4-3-5-9-18/h6-7,10-11,19H,2-5,8-9H2,1H3.
What are the key properties of 3-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione?
3-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione has a molecular weight of 332.35 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione is sourced from PubChem (CID 50887631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).