(1S,1aS,7bR)-1,1a-dibenzoyl-6-bromo-1-methyl-7bH-cyclopropa[c]chromen-2-one

C25H17BrO4 — CID 98161933

About (1S,1aS,7bR)-1,1a-dibenzoyl-6-bromo-1-methyl-7bH-cyclopropa[c]chromen-2-one

(1S,1aS,7bR)-1,1a-dibenzoyl-6-bromo-1-methyl-7bH-cyclopropa[c]chromen-2-one (PubChem CID 98161933) has the molecular formula C25H17BrO4 and a molecular weight of 461.31 g/mol. Its IUPAC name is (1S,1aS,7bR)-1,1a-dibenzoyl-6-bromo-1-methyl-7bH-cyclopropa[c]chromen-2-one.

Molecular Properties

• Compound Name: (1S,1aS,7bR)-1,1a-dibenzoyl-6-bromo-1-methyl-7bH-cyclopropa[c]chromen-2-one
• PubChem CID: 98161933
• Molecular Formula: C25H17BrO4
• Molecular Weight: 461.31 g/mol
• Exact Mass: 460.03
• IUPAC Name: (1S,1aS,7bR)-1,1a-dibenzoyl-6-bromo-1-methyl-7bH-cyclopropa[c]chromen-2-one
• SMILES: C[C@]1(C(=O)c2ccccc2)[C@H]2c3cc(Br)ccc3OC(=O)[C@@]21C(=O)c1ccccc1
• InChI: InChI=1S/C25H17BrO4/c1-24(21(27)15-8-4-2-5-9-15)20-18-14-17(26)12-13-19(18)30-23(29)25(20,24)22(28)16-10-6-3-7-11-16/h2-14,20H,1H3/t20-,24-,25+/m1/s1
• InChIKey: POKHPFXYRUQYKO-ZPZUNKDASA-N
• XLogP: 5.22
• TPSA: 60.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.31
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,1aS,7bR)-1,1a-dibenzoyl-6-bromo-1-methyl-7bH-cyclopropa[c]chromen-2-one?

The IUPAC name of (1S,1aS,7bR)-1,1a-dibenzoyl-6-bromo-1-methyl-7bH-cyclopropa[c]chromen-2-one (CID 98161933) is (1S,1aS,7bR)-1,1a-dibenzoyl-6-bromo-1-methyl-7bH-cyclopropa[c]chromen-2-one.

What is the SMILES notation for (1S,1aS,7bR)-1,1a-dibenzoyl-6-bromo-1-methyl-7bH-cyclopropa[c]chromen-2-one?

The canonical SMILES for (1S,1aS,7bR)-1,1a-dibenzoyl-6-bromo-1-methyl-7bH-cyclopropa[c]chromen-2-one is C[C@]1(C(=O)c2ccccc2)[C@H]2c3cc(Br)ccc3OC(=O)[C@@]21C(=O)c1ccccc1.

What is the InChIKey of (1S,1aS,7bR)-1,1a-dibenzoyl-6-bromo-1-methyl-7bH-cyclopropa[c]chromen-2-one?

The InChIKey is POKHPFXYRUQYKO-ZPZUNKDASA-N. The full InChI is InChI=1S/C25H17BrO4/c1-24(21(27)15-8-4-2-5-9-15)20-18-14-17(26)12-13-19(18)30-23(29)25(20,24)22(28)16-10-6-3-7-11-16/h2-14,20H,1H3/t20-,24-,25+/m1/s1.

What are the key properties of (1S,1aS,7bR)-1,1a-dibenzoyl-6-bromo-1-methyl-7bH-cyclopropa[c]chromen-2-one?

(1S,1aS,7bR)-1,1a-dibenzoyl-6-bromo-1-methyl-7bH-cyclopropa[c]chromen-2-one has a molecular weight of 461.31 g/mol, XLogP of 5.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,1aS,7bR)-1,1a-dibenzoyl-6-bromo-1-methyl-7bH-cyclopropa[c]chromen-2-one is sourced from PubChem (CID 98161933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).