(3aR,6aR)-5,6a-ditert-butyl-2-phenyl-3aH-pentalene-1,4-dione

C22H26O2 — CID 101059506

IUPAC(3aR,6aR)-5,6a-ditert-butyl-2-phenyl-3aH-pentalene-1,4-dione
SMILESCC(C)(C)C1=C[C@@]2(C(C)(C)C)C(=O)C(c3ccccc3)=C[C@H]2C1=O
InChIInChI=1S/C22H26O2/c1-20(2,3)17-13-22(21(4,5)6)16(18(17)23)12-15(19(22)24)14-10-8-7-9-11-14/h7-13,16H,1-6H3/t16-,22-/m0/s1
InChIKeyOGRBBUREBARXJE-AOMKIAJQSA-N
MW322.45 g/mol
LogP4.86
Rot. Bonds1

About (3aR,6aR)-5,6a-ditert-butyl-2-phenyl-3aH-pentalene-1,4-dione

(3aR,6aR)-5,6a-ditert-butyl-2-phenyl-3aH-pentalene-1,4-dione (PubChem CID 101059506) has the molecular formula C22H26O2 and a molecular weight of 322.45 g/mol. Its IUPAC name is (3aR,6aR)-5,6a-ditert-butyl-2-phenyl-3aH-pentalene-1,4-dione.

Molecular Properties

Compound Name(3aR,6aR)-5,6a-ditert-butyl-2-phenyl-3aH-pentalene-1,4-dione
PubChem CID101059506
Molecular FormulaC22H26O2
Molecular Weight322.45 g/mol
Exact Mass322.19
IUPAC Name(3aR,6aR)-5,6a-ditert-butyl-2-phenyl-3aH-pentalene-1,4-dione
SMILESCC(C)(C)C1=C[C@@]2(C(C)(C)C)C(=O)C(c3ccccc3)=C[C@H]2C1=O
InChIInChI=1S/C22H26O2/c1-20(2,3)17-13-22(21(4,5)6)16(18(17)23)12-15(19(22)24)14-10-8-7-9-11-14/h7-13,16H,1-6H3/t16-,22-/m0/s1
InChIKeyOGRBBUREBARXJE-AOMKIAJQSA-N
XLogP4.86
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-5,6a-ditert-butyl-2-phenyl-3aH-pentalene-1,4-dione?
The IUPAC name of (3aR,6aR)-5,6a-ditert-butyl-2-phenyl-3aH-pentalene-1,4-dione (CID 101059506) is (3aR,6aR)-5,6a-ditert-butyl-2-phenyl-3aH-pentalene-1,4-dione.
What is the SMILES notation for (3aR,6aR)-5,6a-ditert-butyl-2-phenyl-3aH-pentalene-1,4-dione?
The canonical SMILES for (3aR,6aR)-5,6a-ditert-butyl-2-phenyl-3aH-pentalene-1,4-dione is CC(C)(C)C1=C[C@@]2(C(C)(C)C)C(=O)C(c3ccccc3)=C[C@H]2C1=O.
What is the InChIKey of (3aR,6aR)-5,6a-ditert-butyl-2-phenyl-3aH-pentalene-1,4-dione?
The InChIKey is OGRBBUREBARXJE-AOMKIAJQSA-N. The full InChI is InChI=1S/C22H26O2/c1-20(2,3)17-13-22(21(4,5)6)16(18(17)23)12-15(19(22)24)14-10-8-7-9-11-14/h7-13,16H,1-6H3/t16-,22-/m0/s1.
What are the key properties of (3aR,6aR)-5,6a-ditert-butyl-2-phenyl-3aH-pentalene-1,4-dione?
(3aR,6aR)-5,6a-ditert-butyl-2-phenyl-3aH-pentalene-1,4-dione has a molecular weight of 322.45 g/mol, XLogP of 4.86, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-5,6a-ditert-butyl-2-phenyl-3aH-pentalene-1,4-dione is sourced from PubChem (CID 101059506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).