3-methylidene-7,9-diphenyl-1,8-dioxaspiro[4.5]decan-2-one

C21H20O3 — CID 3826912

IUPAC3-methylidene-7,9-diphenyl-1,8-dioxaspiro[4.5]decan-2-one
SMILESC=C1CC2(CC(c3ccccc3)OC(c3ccccc3)C2)OC1=O
InChIInChI=1S/C21H20O3/c1-15-12-21(24-20(15)22)13-18(16-8-4-2-5-9-16)23-19(14-21)17-10-6-3-7-11-17/h2-11,18-19H,1,12-14H2
InChIKeyKYNODWLDEFWGRT-UHFFFAOYSA-N
MW320.39 g/mol
LogP4.52
Rot. Bonds2

About 3-methylidene-7,9-diphenyl-1,8-dioxaspiro[4.5]decan-2-one

3-methylidene-7,9-diphenyl-1,8-dioxaspiro[4.5]decan-2-one (PubChem CID 3826912) has the molecular formula C21H20O3 and a molecular weight of 320.39 g/mol. Its IUPAC name is 3-methylidene-7,9-diphenyl-1,8-dioxaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name3-methylidene-7,9-diphenyl-1,8-dioxaspiro[4.5]decan-2-one
PubChem CID3826912
Molecular FormulaC21H20O3
Molecular Weight320.39 g/mol
Exact Mass320.14
IUPAC Name3-methylidene-7,9-diphenyl-1,8-dioxaspiro[4.5]decan-2-one
SMILESC=C1CC2(CC(c3ccccc3)OC(c3ccccc3)C2)OC1=O
InChIInChI=1S/C21H20O3/c1-15-12-21(24-20(15)22)13-18(16-8-4-2-5-9-16)23-19(14-21)17-10-6-3-7-11-17/h2-11,18-19H,1,12-14H2
InChIKeyKYNODWLDEFWGRT-UHFFFAOYSA-N
XLogP4.52
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methylidene-7,9-diphenyl-1,8-dioxaspiro[4.5]decan-2-one?
The IUPAC name of 3-methylidene-7,9-diphenyl-1,8-dioxaspiro[4.5]decan-2-one (CID 3826912) is 3-methylidene-7,9-diphenyl-1,8-dioxaspiro[4.5]decan-2-one.
What is the SMILES notation for 3-methylidene-7,9-diphenyl-1,8-dioxaspiro[4.5]decan-2-one?
The canonical SMILES for 3-methylidene-7,9-diphenyl-1,8-dioxaspiro[4.5]decan-2-one is C=C1CC2(CC(c3ccccc3)OC(c3ccccc3)C2)OC1=O.
What is the InChIKey of 3-methylidene-7,9-diphenyl-1,8-dioxaspiro[4.5]decan-2-one?
The InChIKey is KYNODWLDEFWGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O3/c1-15-12-21(24-20(15)22)13-18(16-8-4-2-5-9-16)23-19(14-21)17-10-6-3-7-11-17/h2-11,18-19H,1,12-14H2.
What are the key properties of 3-methylidene-7,9-diphenyl-1,8-dioxaspiro[4.5]decan-2-one?
3-methylidene-7,9-diphenyl-1,8-dioxaspiro[4.5]decan-2-one has a molecular weight of 320.39 g/mol, XLogP of 4.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylidene-7,9-diphenyl-1,8-dioxaspiro[4.5]decan-2-one is sourced from PubChem (CID 3826912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).