(3aR,4S,6aS)-4,5-dimethyl-4,6-diphenyl-2,3,3a,6a-tetrahydro-1H-pentalene

C22H24 — CID 102012333

IUPAC(3aR,4S,6aS)-4,5-dimethyl-4,6-diphenyl-2,3,3a,6a-tetrahydro-1H-pentalene
SMILESCC1=C(c2ccccc2)[C@H]2CCC[C@H]2[C@@]1(C)c1ccccc1
InChIInChI=1S/C22H24/c1-16-21(17-10-5-3-6-11-17)19-14-9-15-20(19)22(16,2)18-12-7-4-8-13-18/h3-8,10-13,19-20H,9,14-15H2,1-2H3/t19-,20+,22+/m0/s1
InChIKeyDWBPDVRMGHOAIV-TUNNFDKTSA-N
MW288.43 g/mol
LogP5.85
Rot. Bonds2

About (3aR,4S,6aS)-4,5-dimethyl-4,6-diphenyl-2,3,3a,6a-tetrahydro-1H-pentalene

(3aR,4S,6aS)-4,5-dimethyl-4,6-diphenyl-2,3,3a,6a-tetrahydro-1H-pentalene (PubChem CID 102012333) has the molecular formula C22H24 and a molecular weight of 288.43 g/mol. Its IUPAC name is (3aR,4S,6aS)-4,5-dimethyl-4,6-diphenyl-2,3,3a,6a-tetrahydro-1H-pentalene.

Molecular Properties

Compound Name(3aR,4S,6aS)-4,5-dimethyl-4,6-diphenyl-2,3,3a,6a-tetrahydro-1H-pentalene
PubChem CID102012333
Molecular FormulaC22H24
Molecular Weight288.43 g/mol
Exact Mass288.19
IUPAC Name(3aR,4S,6aS)-4,5-dimethyl-4,6-diphenyl-2,3,3a,6a-tetrahydro-1H-pentalene
SMILESCC1=C(c2ccccc2)[C@H]2CCC[C@H]2[C@@]1(C)c1ccccc1
InChIInChI=1S/C22H24/c1-16-21(17-10-5-3-6-11-17)19-14-9-15-20(19)22(16,2)18-12-7-4-8-13-18/h3-8,10-13,19-20H,9,14-15H2,1-2H3/t19-,20+,22+/m0/s1
InChIKeyDWBPDVRMGHOAIV-TUNNFDKTSA-N
XLogP5.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.43
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze (3aR,4S,6aS)-4,5-dimethyl-4,6-diphenyl-2,3,3a,6a-tetrahydro-1H-pentalene with MolForge

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Related Compounds

(3aR,4S,8bS)-4-methyl-4-phenyl-2,3,3a,5,6,7,8,8b-octahydro-1H-cyclopenta[a]indene
CID 11779999
(5aS,8aR,8bS)-2-methyl-5,8b-diphenyl-3,5a,6,7,8,8a-hexahydro-2H-pentaleno[1,2-b][1,4]dioxine
CID 102386619
(1S,2S,6R,7S,8S)-8-methyl-7-phenyl-13,14-diazatetracyclo[5.5.2.01,8.02,6]tetradec-13-ene
CID 11780936
7-methyl-8-phenyltricyclo[4.2.2.02,5]dec-7-ene
CID 15904382
(1R,4S,5R,8S)-9,10,11,12-tetraphenyltetracyclo[6.4.0.04,12.05,9]dodec-10-ene
CID 177493569
2-[(1S,5R)-7-phenyl-6-bicyclo[3.2.0]hept-6-enyl]thiophene
CID 134943035
(1R,5R)-6-phenylbicyclo[3.2.0]heptan-6-ol
CID 135044945
(3aS)-1-methyl-3,3-diphenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]oxaborole
CID 58662964
2,3-diphenylbicyclo[2.2.1]hept-2-ene
CID 14908753
(2R,6R,7S,11R)-2-phenyltetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),12,14-triene
CID 15267160
cis-(2S,3S)-3-hydroxy-2-methyl-2-phenylcyclopentan-1-one
CID 131179314
(1S,2S,6R,7S)-1-ethenyl-10,10-dimethyl-7-phenyl-8,9-diazatricyclo[5.2.1.02,6]dec-8-ene
CID 10587844

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,6aS)-4,5-dimethyl-4,6-diphenyl-2,3,3a,6a-tetrahydro-1H-pentalene?
The IUPAC name of (3aR,4S,6aS)-4,5-dimethyl-4,6-diphenyl-2,3,3a,6a-tetrahydro-1H-pentalene (CID 102012333) is (3aR,4S,6aS)-4,5-dimethyl-4,6-diphenyl-2,3,3a,6a-tetrahydro-1H-pentalene.
What is the SMILES notation for (3aR,4S,6aS)-4,5-dimethyl-4,6-diphenyl-2,3,3a,6a-tetrahydro-1H-pentalene?
The canonical SMILES for (3aR,4S,6aS)-4,5-dimethyl-4,6-diphenyl-2,3,3a,6a-tetrahydro-1H-pentalene is CC1=C(c2ccccc2)[C@H]2CCC[C@H]2[C@@]1(C)c1ccccc1.
What is the InChIKey of (3aR,4S,6aS)-4,5-dimethyl-4,6-diphenyl-2,3,3a,6a-tetrahydro-1H-pentalene?
The InChIKey is DWBPDVRMGHOAIV-TUNNFDKTSA-N. The full InChI is InChI=1S/C22H24/c1-16-21(17-10-5-3-6-11-17)19-14-9-15-20(19)22(16,2)18-12-7-4-8-13-18/h3-8,10-13,19-20H,9,14-15H2,1-2H3/t19-,20+,22+/m0/s1.
What are the key properties of (3aR,4S,6aS)-4,5-dimethyl-4,6-diphenyl-2,3,3a,6a-tetrahydro-1H-pentalene?
(3aR,4S,6aS)-4,5-dimethyl-4,6-diphenyl-2,3,3a,6a-tetrahydro-1H-pentalene has a molecular weight of 288.43 g/mol, XLogP of 5.85, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,6aS)-4,5-dimethyl-4,6-diphenyl-2,3,3a,6a-tetrahydro-1H-pentalene is sourced from PubChem (CID 102012333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).