(3aR,6aR)-3a,6a-dimethyl-3,6-diphenyl-1,4-dihydropentalene

C22H22 — CID 11837589

IUPAC(3aR,6aR)-3a,6a-dimethyl-3,6-diphenyl-1,4-dihydropentalene
SMILESC[C@@]12CC=C(c3ccccc3)[C@]1(C)CC=C2c1ccccc1
InChIInChI=1S/C22H22/c1-21-15-13-20(18-11-7-4-8-12-18)22(21,2)16-14-19(21)17-9-5-3-6-10-17/h3-14H,15-16H2,1-2H3/t21-,22-/m0/s1
InChIKeyDFLQKDVNYYWRPM-VXKWHMMOSA-N
MW286.42 g/mol
LogP5.97
Rot. Bonds2

About (3aR,6aR)-3a,6a-dimethyl-3,6-diphenyl-1,4-dihydropentalene

(3aR,6aR)-3a,6a-dimethyl-3,6-diphenyl-1,4-dihydropentalene (PubChem CID 11837589) has the molecular formula C22H22 and a molecular weight of 286.42 g/mol. Its IUPAC name is (3aR,6aR)-3a,6a-dimethyl-3,6-diphenyl-1,4-dihydropentalene.

Molecular Properties

Compound Name(3aR,6aR)-3a,6a-dimethyl-3,6-diphenyl-1,4-dihydropentalene
PubChem CID11837589
Molecular FormulaC22H22
Molecular Weight286.42 g/mol
Exact Mass286.17
IUPAC Name(3aR,6aR)-3a,6a-dimethyl-3,6-diphenyl-1,4-dihydropentalene
SMILESC[C@@]12CC=C(c3ccccc3)[C@]1(C)CC=C2c1ccccc1
InChIInChI=1S/C22H22/c1-21-15-13-20(18-11-7-4-8-12-18)22(21,2)16-14-19(21)17-9-5-3-6-10-17/h3-14H,15-16H2,1-2H3/t21-,22-/m0/s1
InChIKeyDFLQKDVNYYWRPM-VXKWHMMOSA-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 (3aR,6aR)-3a,6a-dimethyl-3,6-diphenyl-1,4-dihydropentalene?
The IUPAC name of (3aR,6aR)-3a,6a-dimethyl-3,6-diphenyl-1,4-dihydropentalene (CID 11837589) is (3aR,6aR)-3a,6a-dimethyl-3,6-diphenyl-1,4-dihydropentalene.
What is the SMILES notation for (3aR,6aR)-3a,6a-dimethyl-3,6-diphenyl-1,4-dihydropentalene?
The canonical SMILES for (3aR,6aR)-3a,6a-dimethyl-3,6-diphenyl-1,4-dihydropentalene is C[C@@]12CC=C(c3ccccc3)[C@]1(C)CC=C2c1ccccc1.
What is the InChIKey of (3aR,6aR)-3a,6a-dimethyl-3,6-diphenyl-1,4-dihydropentalene?
The InChIKey is DFLQKDVNYYWRPM-VXKWHMMOSA-N. The full InChI is InChI=1S/C22H22/c1-21-15-13-20(18-11-7-4-8-12-18)22(21,2)16-14-19(21)17-9-5-3-6-10-17/h3-14H,15-16H2,1-2H3/t21-,22-/m0/s1.
What are the key properties of (3aR,6aR)-3a,6a-dimethyl-3,6-diphenyl-1,4-dihydropentalene?
(3aR,6aR)-3a,6a-dimethyl-3,6-diphenyl-1,4-dihydropentalene 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 (3aR,6aR)-3a,6a-dimethyl-3,6-diphenyl-1,4-dihydropentalene is sourced from PubChem (CID 11837589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).