(4S)-1,4-dimethyl-2,5-diphenylbicyclo[2.2.2]octa-2,5-diene

C22H22 — CID 134946237

IUPAC(4S)-1,4-dimethyl-2,5-diphenylbicyclo[2.2.2]octa-2,5-diene
SMILESCC12C=C(c3ccccc3)[C@](C)(C=C1c1ccccc1)CC2
InChIInChI=1S/C22H22/c1-21-13-14-22(2,16-19(21)17-9-5-3-6-10-17)20(15-21)18-11-7-4-8-12-18/h3-12,15-16H,13-14H2,1-2H3/t21-,22?/m0/s1
InChIKeyYFATVPIFMXTDCK-HMTLIYDFSA-N
MW286.42 g/mol
LogP5.97
Rot. Bonds2

About (4S)-1,4-dimethyl-2,5-diphenylbicyclo[2.2.2]octa-2,5-diene

(4S)-1,4-dimethyl-2,5-diphenylbicyclo[2.2.2]octa-2,5-diene (PubChem CID 134946237) has the molecular formula C22H22 and a molecular weight of 286.42 g/mol. Its IUPAC name is (4S)-1,4-dimethyl-2,5-diphenylbicyclo[2.2.2]octa-2,5-diene.

Molecular Properties

Compound Name(4S)-1,4-dimethyl-2,5-diphenylbicyclo[2.2.2]octa-2,5-diene
PubChem CID134946237
Molecular FormulaC22H22
Molecular Weight286.42 g/mol
Exact Mass286.17
IUPAC Name(4S)-1,4-dimethyl-2,5-diphenylbicyclo[2.2.2]octa-2,5-diene
SMILESCC12C=C(c3ccccc3)[C@](C)(C=C1c1ccccc1)CC2
InChIInChI=1S/C22H22/c1-21-13-14-22(2,16-19(21)17-9-5-3-6-10-17)20(15-21)18-11-7-4-8-12-18/h3-12,15-16H,13-14H2,1-2H3/t21-,22?/m0/s1
InChIKeyYFATVPIFMXTDCK-HMTLIYDFSA-N
XLogP5.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.42
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of (4S)-1,4-dimethyl-2,5-diphenylbicyclo[2.2.2]octa-2,5-diene?
The IUPAC name of (4S)-1,4-dimethyl-2,5-diphenylbicyclo[2.2.2]octa-2,5-diene (CID 134946237) is (4S)-1,4-dimethyl-2,5-diphenylbicyclo[2.2.2]octa-2,5-diene.
What is the SMILES notation for (4S)-1,4-dimethyl-2,5-diphenylbicyclo[2.2.2]octa-2,5-diene?
The canonical SMILES for (4S)-1,4-dimethyl-2,5-diphenylbicyclo[2.2.2]octa-2,5-diene is CC12C=C(c3ccccc3)[C@](C)(C=C1c1ccccc1)CC2.
What is the InChIKey of (4S)-1,4-dimethyl-2,5-diphenylbicyclo[2.2.2]octa-2,5-diene?
The InChIKey is YFATVPIFMXTDCK-HMTLIYDFSA-N. The full InChI is InChI=1S/C22H22/c1-21-13-14-22(2,16-19(21)17-9-5-3-6-10-17)20(15-21)18-11-7-4-8-12-18/h3-12,15-16H,13-14H2,1-2H3/t21-,22?/m0/s1.
What are the key properties of (4S)-1,4-dimethyl-2,5-diphenylbicyclo[2.2.2]octa-2,5-diene?
(4S)-1,4-dimethyl-2,5-diphenylbicyclo[2.2.2]octa-2,5-diene has a molecular weight of 286.42 g/mol, XLogP of 5.97, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1,4-dimethyl-2,5-diphenylbicyclo[2.2.2]octa-2,5-diene is sourced from PubChem (CID 134946237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).