[4-(2,2,4-trimethyl-3H-chromen-4-yl)phenyl] (1S,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

C28H32O5 — CID 90850962

About [4-(2,2,4-trimethyl-3H-chromen-4-yl)phenyl] (1S,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

[4-(2,2,4-trimethyl-3H-chromen-4-yl)phenyl] (1S,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 90850962) has the molecular formula C28H32O5 and a molecular weight of 448.56 g/mol. Its IUPAC name is [4-(2,2,4-trimethyl-3H-chromen-4-yl)phenyl] (1S,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

• Compound Name: [4-(2,2,4-trimethyl-3H-chromen-4-yl)phenyl] (1S,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
• PubChem CID: 90850962
• Molecular Formula: C28H32O5
• Molecular Weight: 448.56 g/mol
• Exact Mass: 448.22
• IUPAC Name: [4-(2,2,4-trimethyl-3H-chromen-4-yl)phenyl] (1S,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
• SMILES: CC1(C)CC(C)(c2ccc(OC(=O)[C@@]34CC[C@](C)(C(=O)O3)C4(C)C)cc2)c2ccccc2O1
• InChI: InChI=1S/C28H32O5/c1-24(2)17-26(5,20-9-7-8-10-21(20)32-24)18-11-13-19(14-12-18)31-23(30)28-16-15-27(6,22(29)33-28)25(28,3)4/h7-14H,15-17H2,1-6H3/t26?,27-,28-/m1/s1
• InChIKey: MEPJDBKQPUXEQR-DXISBFFWSA-N
• XLogP: 5.58
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.56
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-(2,2,4-trimethyl-3H-chromen-4-yl)phenyl] (1S,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?

The IUPAC name of [4-(2,2,4-trimethyl-3H-chromen-4-yl)phenyl] (1S,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (CID 90850962) is [4-(2,2,4-trimethyl-3H-chromen-4-yl)phenyl] (1S,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate.

What is the SMILES notation for [4-(2,2,4-trimethyl-3H-chromen-4-yl)phenyl] (1S,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?

The canonical SMILES for [4-(2,2,4-trimethyl-3H-chromen-4-yl)phenyl] (1S,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate is CC1(C)CC(C)(c2ccc(OC(=O)[C@@]34CC[C@](C)(C(=O)O3)C4(C)C)cc2)c2ccccc2O1.

What is the InChIKey of [4-(2,2,4-trimethyl-3H-chromen-4-yl)phenyl] (1S,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?

The InChIKey is MEPJDBKQPUXEQR-DXISBFFWSA-N. The full InChI is InChI=1S/C28H32O5/c1-24(2)17-26(5,20-9-7-8-10-21(20)32-24)18-11-13-19(14-12-18)31-23(30)28-16-15-27(6,22(29)33-28)25(28,3)4/h7-14H,15-17H2,1-6H3/t26?,27-,28-/m1/s1.

What are the key properties of [4-(2,2,4-trimethyl-3H-chromen-4-yl)phenyl] (1S,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?

[4-(2,2,4-trimethyl-3H-chromen-4-yl)phenyl] (1S,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 448.56 g/mol, XLogP of 5.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(2,2,4-trimethyl-3H-chromen-4-yl)phenyl] (1S,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 90850962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).