[(4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] (3S)-3-hydroxy-7-(4-methylphenyl)-5-oxohept-6-enoate

C34H38O4 — CID 56974249

About [(4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] (3S)-3-hydroxy-7-(4-methylphenyl)-5-oxohept-6-enoate

[(4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] (3S)-3-hydroxy-7-(4-methylphenyl)-5-oxohept-6-enoate (PubChem CID 56974249) has the molecular formula C34H38O4 and a molecular weight of 510.67 g/mol. Its IUPAC name is [(4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] (3S)-3-hydroxy-7-(4-methylphenyl)-5-oxohept-6-enoate.

Molecular Properties

• Compound Name: [(4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] (3S)-3-hydroxy-7-(4-methylphenyl)-5-oxohept-6-enoate
• PubChem CID: 56974249
• Molecular Formula: C34H38O4
• Molecular Weight: 510.67 g/mol
• Exact Mass: 510.28
• IUPAC Name: [(4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] (3S)-3-hydroxy-7-(4-methylphenyl)-5-oxohept-6-enoate
• SMILES: Cc1ccc(C=CC(=O)C[C@H](O)CC(=O)OC2C3CC[C@@](C)(C2c2cccc4ccccc24)C3(C)C)cc1
• InChI: InChI=1S/C34H38O4/c1-22-12-14-23(15-13-22)16-17-25(35)20-26(36)21-30(37)38-32-29-18-19-34(4,33(29,2)3)31(32)28-11-7-9-24-8-5-6-10-27(24)28/h5-17,26,29,31-32,36H,18-21H2,1-4H3/t26-,29?,31?,32?,34-/m0/s1
• InChIKey: TUHZEQUAPAOLBY-XIDRICSOSA-N
• XLogP: 7.02
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.67
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] (3S)-3-hydroxy-7-(4-methylphenyl)-5-oxohept-6-enoate?

The IUPAC name of [(4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] (3S)-3-hydroxy-7-(4-methylphenyl)-5-oxohept-6-enoate (CID 56974249) is [(4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] (3S)-3-hydroxy-7-(4-methylphenyl)-5-oxohept-6-enoate.

What is the SMILES notation for [(4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] (3S)-3-hydroxy-7-(4-methylphenyl)-5-oxohept-6-enoate?

The canonical SMILES for [(4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] (3S)-3-hydroxy-7-(4-methylphenyl)-5-oxohept-6-enoate is Cc1ccc(C=CC(=O)C[C@H](O)CC(=O)OC2C3CC[C@@](C)(C2c2cccc4ccccc24)C3(C)C)cc1.

What is the InChIKey of [(4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] (3S)-3-hydroxy-7-(4-methylphenyl)-5-oxohept-6-enoate?

The InChIKey is TUHZEQUAPAOLBY-XIDRICSOSA-N. The full InChI is InChI=1S/C34H38O4/c1-22-12-14-23(15-13-22)16-17-25(35)20-26(36)21-30(37)38-32-29-18-19-34(4,33(29,2)3)31(32)28-11-7-9-24-8-5-6-10-27(24)28/h5-17,26,29,31-32,36H,18-21H2,1-4H3/t26-,29?,31?,32?,34-/m0/s1.

What are the key properties of [(4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] (3S)-3-hydroxy-7-(4-methylphenyl)-5-oxohept-6-enoate?

[(4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] (3S)-3-hydroxy-7-(4-methylphenyl)-5-oxohept-6-enoate has a molecular weight of 510.67 g/mol, XLogP of 7.02, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] (3S)-3-hydroxy-7-(4-methylphenyl)-5-oxohept-6-enoate is sourced from PubChem (CID 56974249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).