8-[(4-phenylmethoxyphenyl)methylidene]-6,10-dioxaspiro[4.5]decane-7,9-dione

C22H20O5 — CID 1242446

IUPAC8-[(4-phenylmethoxyphenyl)methylidene]-6,10-dioxaspiro[4.5]decane-7,9-dione
SMILESO=C1OC2(CCCC2)OC(=O)C1=Cc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C22H20O5/c23-20-19(21(24)27-22(26-20)12-4-5-13-22)14-16-8-10-18(11-9-16)25-15-17-6-2-1-3-7-17/h1-3,6-11,14H,4-5,12-13,15H2
InChIKeyBESWDSGEMIBHER-UHFFFAOYSA-N
MW364.40 g/mol
LogP4.02
Rot. Bonds4

About 8-[(4-phenylmethoxyphenyl)methylidene]-6,10-dioxaspiro[4.5]decane-7,9-dione

8-[(4-phenylmethoxyphenyl)methylidene]-6,10-dioxaspiro[4.5]decane-7,9-dione (PubChem CID 1242446) has the molecular formula C22H20O5 and a molecular weight of 364.40 g/mol. Its IUPAC name is 8-[(4-phenylmethoxyphenyl)methylidene]-6,10-dioxaspiro[4.5]decane-7,9-dione.

Molecular Properties

Compound Name8-[(4-phenylmethoxyphenyl)methylidene]-6,10-dioxaspiro[4.5]decane-7,9-dione
PubChem CID1242446
Molecular FormulaC22H20O5
Molecular Weight364.40 g/mol
Exact Mass364.13
IUPAC Name8-[(4-phenylmethoxyphenyl)methylidene]-6,10-dioxaspiro[4.5]decane-7,9-dione
SMILESO=C1OC2(CCCC2)OC(=O)C1=Cc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C22H20O5/c23-20-19(21(24)27-22(26-20)12-4-5-13-22)14-16-8-10-18(11-9-16)25-15-17-6-2-1-3-7-17/h1-3,6-11,14H,4-5,12-13,15H2
InChIKeyBESWDSGEMIBHER-UHFFFAOYSA-N
XLogP4.02
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 8-[(4-phenylmethoxyphenyl)methylidene]-6,10-dioxaspiro[4.5]decane-7,9-dione?
The IUPAC name of 8-[(4-phenylmethoxyphenyl)methylidene]-6,10-dioxaspiro[4.5]decane-7,9-dione (CID 1242446) is 8-[(4-phenylmethoxyphenyl)methylidene]-6,10-dioxaspiro[4.5]decane-7,9-dione.
What is the SMILES notation for 8-[(4-phenylmethoxyphenyl)methylidene]-6,10-dioxaspiro[4.5]decane-7,9-dione?
The canonical SMILES for 8-[(4-phenylmethoxyphenyl)methylidene]-6,10-dioxaspiro[4.5]decane-7,9-dione is O=C1OC2(CCCC2)OC(=O)C1=Cc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 8-[(4-phenylmethoxyphenyl)methylidene]-6,10-dioxaspiro[4.5]decane-7,9-dione?
The InChIKey is BESWDSGEMIBHER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O5/c23-20-19(21(24)27-22(26-20)12-4-5-13-22)14-16-8-10-18(11-9-16)25-15-17-6-2-1-3-7-17/h1-3,6-11,14H,4-5,12-13,15H2.
What are the key properties of 8-[(4-phenylmethoxyphenyl)methylidene]-6,10-dioxaspiro[4.5]decane-7,9-dione?
8-[(4-phenylmethoxyphenyl)methylidene]-6,10-dioxaspiro[4.5]decane-7,9-dione has a molecular weight of 364.40 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-phenylmethoxyphenyl)methylidene]-6,10-dioxaspiro[4.5]decane-7,9-dione is sourced from PubChem (CID 1242446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).