(1S,2R)-2-benzoyl-5,7-ditert-butyl-1-[4-(trifluoromethyl)phenyl]spiro[2.5]octa-4,7-dien-6-one

C30H31F3O2 — CID 122370584

About (1S,2R)-2-benzoyl-5,7-ditert-butyl-1-[4-(trifluoromethyl)phenyl]spiro[2.5]octa-4,7-dien-6-one

(1S,2R)-2-benzoyl-5,7-ditert-butyl-1-[4-(trifluoromethyl)phenyl]spiro[2.5]octa-4,7-dien-6-one (PubChem CID 122370584) has the molecular formula C30H31F3O2 and a molecular weight of 480.57 g/mol. Its IUPAC name is (1S,2R)-2-benzoyl-5,7-ditert-butyl-1-[4-(trifluoromethyl)phenyl]spiro[2.5]octa-4,7-dien-6-one.

Molecular Properties

• Compound Name: (1S,2R)-2-benzoyl-5,7-ditert-butyl-1-[4-(trifluoromethyl)phenyl]spiro[2.5]octa-4,7-dien-6-one
• PubChem CID: 122370584
• Molecular Formula: C30H31F3O2
• Molecular Weight: 480.57 g/mol
• Exact Mass: 480.23
• IUPAC Name: (1S,2R)-2-benzoyl-5,7-ditert-butyl-1-[4-(trifluoromethyl)phenyl]spiro[2.5]octa-4,7-dien-6-one
• SMILES: CC(C)(C)C1=CC2(C=C(C(C)(C)C)C1=O)[C@H](C(=O)c1ccccc1)[C@H]2c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C30H31F3O2/c1-27(2,3)21-16-29(17-22(26(21)35)28(4,5)6)23(18-12-14-20(15-13-18)30(31,32)33)24(29)25(34)19-10-8-7-9-11-19/h7-17,23-24H,1-6H3/t23-,24+/m1/s1
• InChIKey: ZTWYYXZVEWJLNZ-RPWUZVMVSA-N
• XLogP: 7.82
• TPSA: 34.14 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.57
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-2-benzoyl-5,7-ditert-butyl-1-[4-(trifluoromethyl)phenyl]spiro[2.5]octa-4,7-dien-6-one?

The IUPAC name of (1S,2R)-2-benzoyl-5,7-ditert-butyl-1-[4-(trifluoromethyl)phenyl]spiro[2.5]octa-4,7-dien-6-one (CID 122370584) is (1S,2R)-2-benzoyl-5,7-ditert-butyl-1-[4-(trifluoromethyl)phenyl]spiro[2.5]octa-4,7-dien-6-one.

What is the SMILES notation for (1S,2R)-2-benzoyl-5,7-ditert-butyl-1-[4-(trifluoromethyl)phenyl]spiro[2.5]octa-4,7-dien-6-one?

The canonical SMILES for (1S,2R)-2-benzoyl-5,7-ditert-butyl-1-[4-(trifluoromethyl)phenyl]spiro[2.5]octa-4,7-dien-6-one is CC(C)(C)C1=CC2(C=C(C(C)(C)C)C1=O)[C@H](C(=O)c1ccccc1)[C@H]2c1ccc(C(F)(F)F)cc1.

What is the InChIKey of (1S,2R)-2-benzoyl-5,7-ditert-butyl-1-[4-(trifluoromethyl)phenyl]spiro[2.5]octa-4,7-dien-6-one?

The InChIKey is ZTWYYXZVEWJLNZ-RPWUZVMVSA-N. The full InChI is InChI=1S/C30H31F3O2/c1-27(2,3)21-16-29(17-22(26(21)35)28(4,5)6)23(18-12-14-20(15-13-18)30(31,32)33)24(29)25(34)19-10-8-7-9-11-19/h7-17,23-24H,1-6H3/t23-,24+/m1/s1.

What are the key properties of (1S,2R)-2-benzoyl-5,7-ditert-butyl-1-[4-(trifluoromethyl)phenyl]spiro[2.5]octa-4,7-dien-6-one?

(1S,2R)-2-benzoyl-5,7-ditert-butyl-1-[4-(trifluoromethyl)phenyl]spiro[2.5]octa-4,7-dien-6-one has a molecular weight of 480.57 g/mol, XLogP of 7.82, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R)-2-benzoyl-5,7-ditert-butyl-1-[4-(trifluoromethyl)phenyl]spiro[2.5]octa-4,7-dien-6-one is sourced from PubChem (CID 122370584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).