7-methyl-2-phenyl-1,3,6-trioxaspiro[4.5]dec-7-ene

C14H16O3 — CID 86173481

IUPAC7-methyl-2-phenyl-1,3,6-trioxaspiro[4.5]dec-7-ene
SMILESCC1=CCCC2(COC(c3ccccc3)O2)O1
InChIInChI=1S/C14H16O3/c1-11-6-5-9-14(16-11)10-15-13(17-14)12-7-3-2-4-8-12/h2-4,6-8,13H,5,9-10H2,1H3
InChIKeyZREBRGKLDYNXCR-UHFFFAOYSA-N
MW232.28 g/mol
LogP3.14
Rot. Bonds1

About 7-methyl-2-phenyl-1,3,6-trioxaspiro[4.5]dec-7-ene

7-methyl-2-phenyl-1,3,6-trioxaspiro[4.5]dec-7-ene (PubChem CID 86173481) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is 7-methyl-2-phenyl-1,3,6-trioxaspiro[4.5]dec-7-ene.

Molecular Properties

Compound Name7-methyl-2-phenyl-1,3,6-trioxaspiro[4.5]dec-7-ene
PubChem CID86173481
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name7-methyl-2-phenyl-1,3,6-trioxaspiro[4.5]dec-7-ene
SMILESCC1=CCCC2(COC(c3ccccc3)O2)O1
InChIInChI=1S/C14H16O3/c1-11-6-5-9-14(16-11)10-15-13(17-14)12-7-3-2-4-8-12/h2-4,6-8,13H,5,9-10H2,1H3
InChIKeyZREBRGKLDYNXCR-UHFFFAOYSA-N
XLogP3.14
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-2-phenyl-1,3,6-trioxaspiro[4.5]dec-7-ene?
The IUPAC name of 7-methyl-2-phenyl-1,3,6-trioxaspiro[4.5]dec-7-ene (CID 86173481) is 7-methyl-2-phenyl-1,3,6-trioxaspiro[4.5]dec-7-ene.
What is the SMILES notation for 7-methyl-2-phenyl-1,3,6-trioxaspiro[4.5]dec-7-ene?
The canonical SMILES for 7-methyl-2-phenyl-1,3,6-trioxaspiro[4.5]dec-7-ene is CC1=CCCC2(COC(c3ccccc3)O2)O1.
What is the InChIKey of 7-methyl-2-phenyl-1,3,6-trioxaspiro[4.5]dec-7-ene?
The InChIKey is ZREBRGKLDYNXCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3/c1-11-6-5-9-14(16-11)10-15-13(17-14)12-7-3-2-4-8-12/h2-4,6-8,13H,5,9-10H2,1H3.
What are the key properties of 7-methyl-2-phenyl-1,3,6-trioxaspiro[4.5]dec-7-ene?
7-methyl-2-phenyl-1,3,6-trioxaspiro[4.5]dec-7-ene has a molecular weight of 232.28 g/mol, XLogP of 3.14, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2-phenyl-1,3,6-trioxaspiro[4.5]dec-7-ene is sourced from PubChem (CID 86173481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).