6-(4-methylphenyl)-7-naphthalen-2-yl-2-oxaspiro[3.3]heptane

C23H22O — CID 172635856

IUPAC6-(4-methylphenyl)-7-naphthalen-2-yl-2-oxaspiro[3.3]heptane
SMILESCc1ccc(C2CC3(COC3)C2c2ccc3ccccc3c2)cc1
InChIInChI=1S/C23H22O/c1-16-6-8-18(9-7-16)21-13-23(14-24-15-23)22(21)20-11-10-17-4-2-3-5-19(17)12-20/h2-12,21-22H,13-15H2,1H3
InChIKeyURGYBXLTVBRYML-UHFFFAOYSA-N
MW314.43 g/mol
LogP5.44
Rot. Bonds2

About 6-(4-methylphenyl)-7-naphthalen-2-yl-2-oxaspiro[3.3]heptane

6-(4-methylphenyl)-7-naphthalen-2-yl-2-oxaspiro[3.3]heptane (PubChem CID 172635856) has the molecular formula C23H22O and a molecular weight of 314.43 g/mol. Its IUPAC name is 6-(4-methylphenyl)-7-naphthalen-2-yl-2-oxaspiro[3.3]heptane.

Molecular Properties

Compound Name6-(4-methylphenyl)-7-naphthalen-2-yl-2-oxaspiro[3.3]heptane
PubChem CID172635856
Molecular FormulaC23H22O
Molecular Weight314.43 g/mol
Exact Mass314.17
IUPAC Name6-(4-methylphenyl)-7-naphthalen-2-yl-2-oxaspiro[3.3]heptane
SMILESCc1ccc(C2CC3(COC3)C2c2ccc3ccccc3c2)cc1
InChIInChI=1S/C23H22O/c1-16-6-8-18(9-7-16)21-13-23(14-24-15-23)22(21)20-11-10-17-4-2-3-5-19(17)12-20/h2-12,21-22H,13-15H2,1H3
InChIKeyURGYBXLTVBRYML-UHFFFAOYSA-N
XLogP5.44
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.43
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-(4-methylphenyl)-7-naphthalen-2-yl-2-oxaspiro[3.3]heptane?
The IUPAC name of 6-(4-methylphenyl)-7-naphthalen-2-yl-2-oxaspiro[3.3]heptane (CID 172635856) is 6-(4-methylphenyl)-7-naphthalen-2-yl-2-oxaspiro[3.3]heptane.
What is the SMILES notation for 6-(4-methylphenyl)-7-naphthalen-2-yl-2-oxaspiro[3.3]heptane?
The canonical SMILES for 6-(4-methylphenyl)-7-naphthalen-2-yl-2-oxaspiro[3.3]heptane is Cc1ccc(C2CC3(COC3)C2c2ccc3ccccc3c2)cc1.
What is the InChIKey of 6-(4-methylphenyl)-7-naphthalen-2-yl-2-oxaspiro[3.3]heptane?
The InChIKey is URGYBXLTVBRYML-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O/c1-16-6-8-18(9-7-16)21-13-23(14-24-15-23)22(21)20-11-10-17-4-2-3-5-19(17)12-20/h2-12,21-22H,13-15H2,1H3.
What are the key properties of 6-(4-methylphenyl)-7-naphthalen-2-yl-2-oxaspiro[3.3]heptane?
6-(4-methylphenyl)-7-naphthalen-2-yl-2-oxaspiro[3.3]heptane has a molecular weight of 314.43 g/mol, XLogP of 5.44, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylphenyl)-7-naphthalen-2-yl-2-oxaspiro[3.3]heptane is sourced from PubChem (CID 172635856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).