(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 2-[(5R,7R)-3-bromo-1-adamantyl]acetate

C24H25BrO4 — CID 98298408

About (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 2-[(5R,7R)-3-bromo-1-adamantyl]acetate

(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 2-[(5R,7R)-3-bromo-1-adamantyl]acetate (PubChem CID 98298408) has the molecular formula C24H25BrO4 and a molecular weight of 457.36 g/mol. Its IUPAC name is (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 2-[(5R,7R)-3-bromo-1-adamantyl]acetate.

Molecular Properties

• Compound Name: (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 2-[(5R,7R)-3-bromo-1-adamantyl]acetate
• PubChem CID: 98298408
• Molecular Formula: C24H25BrO4
• Molecular Weight: 457.36 g/mol
• Exact Mass: 456.09
• IUPAC Name: (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 2-[(5R,7R)-3-bromo-1-adamantyl]acetate
• SMILES: O=C(CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)Oc1ccc2c3c(c(=O)oc2c1)CCC3
• InChI: InChI=1S/C24H25BrO4/c25-24-10-14-6-15(11-24)9-23(8-14,13-24)12-21(26)28-16-4-5-18-17-2-1-3-19(17)22(27)29-20(18)7-16/h4-5,7,14-15H,1-3,6,8-13H2/t14-,15-,23?,24?/m1/s1
• InChIKey: RWJOCMJGGZYWSH-FCZYIYOXSA-N
• XLogP: 5.31
• TPSA: 56.51 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.36
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 2-[(5R,7R)-3-bromo-1-adamantyl]acetate?

The IUPAC name of (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 2-[(5R,7R)-3-bromo-1-adamantyl]acetate (CID 98298408) is (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 2-[(5R,7R)-3-bromo-1-adamantyl]acetate.

What is the SMILES notation for (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 2-[(5R,7R)-3-bromo-1-adamantyl]acetate?

The canonical SMILES for (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 2-[(5R,7R)-3-bromo-1-adamantyl]acetate is O=C(CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)Oc1ccc2c3c(c(=O)oc2c1)CCC3.

What is the InChIKey of (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 2-[(5R,7R)-3-bromo-1-adamantyl]acetate?

The InChIKey is RWJOCMJGGZYWSH-FCZYIYOXSA-N. The full InChI is InChI=1S/C24H25BrO4/c25-24-10-14-6-15(11-24)9-23(8-14,13-24)12-21(26)28-16-4-5-18-17-2-1-3-19(17)22(27)29-20(18)7-16/h4-5,7,14-15H,1-3,6,8-13H2/t14-,15-,23?,24?/m1/s1.

What are the key properties of (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 2-[(5R,7R)-3-bromo-1-adamantyl]acetate?

(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 2-[(5R,7R)-3-bromo-1-adamantyl]acetate has a molecular weight of 457.36 g/mol, XLogP of 5.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 2-[(5R,7R)-3-bromo-1-adamantyl]acetate is sourced from PubChem (CID 98298408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).