3-methoxy-3-phenyl-1,2-dioxaspiro[5.5]undec-4-ene

C16H20O3 — CID 10753836

IUPAC3-methoxy-3-phenyl-1,2-dioxaspiro[5.5]undec-4-ene
SMILESCOC1(c2ccccc2)C=CC2(CCCCC2)OO1
InChIInChI=1S/C16H20O3/c1-17-16(14-8-4-2-5-9-14)13-12-15(18-19-16)10-6-3-7-11-15/h2,4-5,8-9,12-13H,3,6-7,10-11H2,1H3
InChIKeyATYVVNAVWFKUCX-UHFFFAOYSA-N
MW260.33 g/mol
LogP3.71
Rot. Bonds2

About 3-methoxy-3-phenyl-1,2-dioxaspiro[5.5]undec-4-ene

3-methoxy-3-phenyl-1,2-dioxaspiro[5.5]undec-4-ene (PubChem CID 10753836) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is 3-methoxy-3-phenyl-1,2-dioxaspiro[5.5]undec-4-ene.

Molecular Properties

Compound Name3-methoxy-3-phenyl-1,2-dioxaspiro[5.5]undec-4-ene
PubChem CID10753836
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Name3-methoxy-3-phenyl-1,2-dioxaspiro[5.5]undec-4-ene
SMILESCOC1(c2ccccc2)C=CC2(CCCCC2)OO1
InChIInChI=1S/C16H20O3/c1-17-16(14-8-4-2-5-9-14)13-12-15(18-19-16)10-6-3-7-11-15/h2,4-5,8-9,12-13H,3,6-7,10-11H2,1H3
InChIKeyATYVVNAVWFKUCX-UHFFFAOYSA-N
XLogP3.71
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-3-phenyl-1,2-dioxaspiro[5.5]undec-4-ene?
The IUPAC name of 3-methoxy-3-phenyl-1,2-dioxaspiro[5.5]undec-4-ene (CID 10753836) is 3-methoxy-3-phenyl-1,2-dioxaspiro[5.5]undec-4-ene.
What is the SMILES notation for 3-methoxy-3-phenyl-1,2-dioxaspiro[5.5]undec-4-ene?
The canonical SMILES for 3-methoxy-3-phenyl-1,2-dioxaspiro[5.5]undec-4-ene is COC1(c2ccccc2)C=CC2(CCCCC2)OO1.
What is the InChIKey of 3-methoxy-3-phenyl-1,2-dioxaspiro[5.5]undec-4-ene?
The InChIKey is ATYVVNAVWFKUCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O3/c1-17-16(14-8-4-2-5-9-14)13-12-15(18-19-16)10-6-3-7-11-15/h2,4-5,8-9,12-13H,3,6-7,10-11H2,1H3.
What are the key properties of 3-methoxy-3-phenyl-1,2-dioxaspiro[5.5]undec-4-ene?
3-methoxy-3-phenyl-1,2-dioxaspiro[5.5]undec-4-ene has a molecular weight of 260.33 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-3-phenyl-1,2-dioxaspiro[5.5]undec-4-ene is sourced from PubChem (CID 10753836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).