phenyl (2S,3Z)-2-benzyl-3-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]propanoate

C26H28O3 — CID 122405407

About phenyl (2S,3Z)-2-benzyl-3-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]propanoate

phenyl (2S,3Z)-2-benzyl-3-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]propanoate (PubChem CID 122405407) has the molecular formula C26H28O3 and a molecular weight of 388.51 g/mol. Its IUPAC name is phenyl (2S,3Z)-2-benzyl-3-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]propanoate.

Molecular Properties

• Compound Name: phenyl (2S,3Z)-2-benzyl-3-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]propanoate
• PubChem CID: 122405407
• Molecular Formula: C26H28O3
• Molecular Weight: 388.51 g/mol
• Exact Mass: 388.20
• IUPAC Name: phenyl (2S,3Z)-2-benzyl-3-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]propanoate
• SMILES: CC1(C)[C@H]2CC[C@]1(C)C(=O)/C2=C\[C@H](Cc1ccccc1)C(=O)Oc1ccccc1
• InChI: InChI=1S/C26H28O3/c1-25(2)22-14-15-26(25,3)23(27)21(22)17-19(16-18-10-6-4-7-11-18)24(28)29-20-12-8-5-9-13-20/h4-13,17,19,22H,14-16H2,1-3H3/b21-17-/t19-,22-,26+/m0/s1
• InChIKey: UTUGYCPSXHQSSU-ZCGKHYAMSA-N
• XLogP: 5.40
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	388.51
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of phenyl (2S,3Z)-2-benzyl-3-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]propanoate?

The IUPAC name of phenyl (2S,3Z)-2-benzyl-3-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]propanoate (CID 122405407) is phenyl (2S,3Z)-2-benzyl-3-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]propanoate.

What is the SMILES notation for phenyl (2S,3Z)-2-benzyl-3-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]propanoate?

The canonical SMILES for phenyl (2S,3Z)-2-benzyl-3-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]propanoate is CC1(C)[C@H]2CC[C@]1(C)C(=O)/C2=C\[C@H](Cc1ccccc1)C(=O)Oc1ccccc1.

What is the InChIKey of phenyl (2S,3Z)-2-benzyl-3-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]propanoate?

The InChIKey is UTUGYCPSXHQSSU-ZCGKHYAMSA-N. The full InChI is InChI=1S/C26H28O3/c1-25(2)22-14-15-26(25,3)23(27)21(22)17-19(16-18-10-6-4-7-11-18)24(28)29-20-12-8-5-9-13-20/h4-13,17,19,22H,14-16H2,1-3H3/b21-17-/t19-,22-,26+/m0/s1.

What are the key properties of phenyl (2S,3Z)-2-benzyl-3-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]propanoate?

phenyl (2S,3Z)-2-benzyl-3-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]propanoate has a molecular weight of 388.51 g/mol, XLogP of 5.40, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for phenyl (2S,3Z)-2-benzyl-3-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]propanoate is sourced from PubChem (CID 122405407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).