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

C24H24O6 — CID 3130452

IUPAC3-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione
SMILESCOc1cc(C=C2C(=O)OC3(CCCCC3)OC2=O)ccc1OCc1ccccc1
InChIInChI=1S/C24H24O6/c1-27-21-15-18(10-11-20(21)28-16-17-8-4-2-5-9-17)14-19-22(25)29-24(30-23(19)26)12-6-3-7-13-24/h2,4-5,8-11,14-15H,3,6-7,12-13,16H2,1H3
InChIKeyOVTIBRZPMOWKDH-UHFFFAOYSA-N
MW408.45 g/mol
LogP4.42
Rot. Bonds5

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

3-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione (PubChem CID 3130452) has the molecular formula C24H24O6 and a molecular weight of 408.45 g/mol. Its IUPAC name is 3-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione.

Molecular Properties

Compound Name3-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione
PubChem CID3130452
Molecular FormulaC24H24O6
Molecular Weight408.45 g/mol
Exact Mass408.16
IUPAC Name3-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione
SMILESCOc1cc(C=C2C(=O)OC3(CCCCC3)OC2=O)ccc1OCc1ccccc1
InChIInChI=1S/C24H24O6/c1-27-21-15-18(10-11-20(21)28-16-17-8-4-2-5-9-17)14-19-22(25)29-24(30-23(19)26)12-6-3-7-13-24/h2,4-5,8-11,14-15H,3,6-7,12-13,16H2,1H3
InChIKeyOVTIBRZPMOWKDH-UHFFFAOYSA-N
XLogP4.42
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 54.42
H-Bond Donors ≤ 50
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

3-[[4-[(2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)methyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 1027004
(3E)-3-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-1H-indol-2-one
CID 2357044
8-[(3-hydroxy-4-methoxyphenyl)methylidene]-6,10-dioxaspiro[4.5]decane-7,9-dione
CID 4526453
5-[(3,4-dimethoxy-5-phenylmethoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598853
3-methoxy-4-phenylmethoxybenzaldehyde
CID 161042191
5-[[3-[(4-bromophenyl)methoxy]-4-methoxyphenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599728
(3Z)-5-bromo-3-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-1H-indol-2-one
CID 1020391
5-[[4-methoxy-3-[(3-methoxyphenyl)methoxy]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168600103
5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 3590203
1-cyclohexyl-5-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 4034770
3-[[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-methoxyphenoxy]methyl]-4-methoxybenzaldehyde
CID 168599325
5-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599440

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione?
The IUPAC name of 3-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione (CID 3130452) is 3-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione.
What is the SMILES notation for 3-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione?
The canonical SMILES for 3-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione is COc1cc(C=C2C(=O)OC3(CCCCC3)OC2=O)ccc1OCc1ccccc1.
What is the InChIKey of 3-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione?
The InChIKey is OVTIBRZPMOWKDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24O6/c1-27-21-15-18(10-11-20(21)28-16-17-8-4-2-5-9-17)14-19-22(25)29-24(30-23(19)26)12-6-3-7-13-24/h2,4-5,8-11,14-15H,3,6-7,12-13,16H2,1H3.
What are the key properties of 3-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione?
3-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione has a molecular weight of 408.45 g/mol, XLogP of 4.42, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione is sourced from PubChem (CID 3130452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).