4-methyl-2-phenyl-4a,5,6,7-tetrahydro-4H-1,3-benzodioxine

C15H18O2 — CID 66916594

IUPAC4-methyl-2-phenyl-4a,5,6,7-tetrahydro-4H-1,3-benzodioxine
SMILESCC1OC(c2ccccc2)OC2=CCCCC21
InChIInChI=1S/C15H18O2/c1-11-13-9-5-6-10-14(13)17-15(16-11)12-7-3-2-4-8-12/h2-4,7-8,10-11,13,15H,5-6,9H2,1H3
InChIKeyWGKLFQUIZBURAH-UHFFFAOYSA-N
MW230.31 g/mol
LogP3.80
Rot. Bonds1

About 4-methyl-2-phenyl-4a,5,6,7-tetrahydro-4H-1,3-benzodioxine

4-methyl-2-phenyl-4a,5,6,7-tetrahydro-4H-1,3-benzodioxine (PubChem CID 66916594) has the molecular formula C15H18O2 and a molecular weight of 230.31 g/mol. Its IUPAC name is 4-methyl-2-phenyl-4a,5,6,7-tetrahydro-4H-1,3-benzodioxine.

Molecular Properties

Compound Name4-methyl-2-phenyl-4a,5,6,7-tetrahydro-4H-1,3-benzodioxine
PubChem CID66916594
Molecular FormulaC15H18O2
Molecular Weight230.31 g/mol
Exact Mass230.13
IUPAC Name4-methyl-2-phenyl-4a,5,6,7-tetrahydro-4H-1,3-benzodioxine
SMILESCC1OC(c2ccccc2)OC2=CCCCC21
InChIInChI=1S/C15H18O2/c1-11-13-9-5-6-10-14(13)17-15(16-11)12-7-3-2-4-8-12/h2-4,7-8,10-11,13,15H,5-6,9H2,1H3
InChIKeyWGKLFQUIZBURAH-UHFFFAOYSA-N
XLogP3.80
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-phenyl-4a,5,6,7-tetrahydro-4H-1,3-benzodioxine?
The IUPAC name of 4-methyl-2-phenyl-4a,5,6,7-tetrahydro-4H-1,3-benzodioxine (CID 66916594) is 4-methyl-2-phenyl-4a,5,6,7-tetrahydro-4H-1,3-benzodioxine.
What is the SMILES notation for 4-methyl-2-phenyl-4a,5,6,7-tetrahydro-4H-1,3-benzodioxine?
The canonical SMILES for 4-methyl-2-phenyl-4a,5,6,7-tetrahydro-4H-1,3-benzodioxine is CC1OC(c2ccccc2)OC2=CCCCC21.
What is the InChIKey of 4-methyl-2-phenyl-4a,5,6,7-tetrahydro-4H-1,3-benzodioxine?
The InChIKey is WGKLFQUIZBURAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O2/c1-11-13-9-5-6-10-14(13)17-15(16-11)12-7-3-2-4-8-12/h2-4,7-8,10-11,13,15H,5-6,9H2,1H3.
What are the key properties of 4-methyl-2-phenyl-4a,5,6,7-tetrahydro-4H-1,3-benzodioxine?
4-methyl-2-phenyl-4a,5,6,7-tetrahydro-4H-1,3-benzodioxine has a molecular weight of 230.31 g/mol, XLogP of 3.80, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-phenyl-4a,5,6,7-tetrahydro-4H-1,3-benzodioxine is sourced from PubChem (CID 66916594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).