8-(isocyanomethyl)-8-phenyl-1,4-dioxaspiro[4.5]decane

C16H19NO2 — CID 123304836

IUPAC8-(isocyanomethyl)-8-phenyl-1,4-dioxaspiro[4.5]decane
SMILES[C-]#[N+]CC1(c2ccccc2)CCC2(CC1)OCCO2
InChIInChI=1S/C16H19NO2/c1-17-13-15(14-5-3-2-4-6-14)7-9-16(10-8-15)18-11-12-19-16/h2-6H,7-13H2
InChIKeyOWTMNMWISDRPDK-UHFFFAOYSA-N
MW257.33 g/mol
LogP3.16
Rot. Bonds2

About 8-(isocyanomethyl)-8-phenyl-1,4-dioxaspiro[4.5]decane

8-(isocyanomethyl)-8-phenyl-1,4-dioxaspiro[4.5]decane (PubChem CID 123304836) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is 8-(isocyanomethyl)-8-phenyl-1,4-dioxaspiro[4.5]decane.

Molecular Properties

Compound Name8-(isocyanomethyl)-8-phenyl-1,4-dioxaspiro[4.5]decane
PubChem CID123304836
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Name8-(isocyanomethyl)-8-phenyl-1,4-dioxaspiro[4.5]decane
SMILES[C-]#[N+]CC1(c2ccccc2)CCC2(CC1)OCCO2
InChIInChI=1S/C16H19NO2/c1-17-13-15(14-5-3-2-4-6-14)7-9-16(10-8-15)18-11-12-19-16/h2-6H,7-13H2
InChIKeyOWTMNMWISDRPDK-UHFFFAOYSA-N
XLogP3.16
TPSA22.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(isocyanomethyl)-8-phenyl-1,4-dioxaspiro[4.5]decane?
The IUPAC name of 8-(isocyanomethyl)-8-phenyl-1,4-dioxaspiro[4.5]decane (CID 123304836) is 8-(isocyanomethyl)-8-phenyl-1,4-dioxaspiro[4.5]decane.
What is the SMILES notation for 8-(isocyanomethyl)-8-phenyl-1,4-dioxaspiro[4.5]decane?
The canonical SMILES for 8-(isocyanomethyl)-8-phenyl-1,4-dioxaspiro[4.5]decane is [C-]#[N+]CC1(c2ccccc2)CCC2(CC1)OCCO2.
What is the InChIKey of 8-(isocyanomethyl)-8-phenyl-1,4-dioxaspiro[4.5]decane?
The InChIKey is OWTMNMWISDRPDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2/c1-17-13-15(14-5-3-2-4-6-14)7-9-16(10-8-15)18-11-12-19-16/h2-6H,7-13H2.
What are the key properties of 8-(isocyanomethyl)-8-phenyl-1,4-dioxaspiro[4.5]decane?
8-(isocyanomethyl)-8-phenyl-1,4-dioxaspiro[4.5]decane has a molecular weight of 257.33 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(isocyanomethyl)-8-phenyl-1,4-dioxaspiro[4.5]decane is sourced from PubChem (CID 123304836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).