[(1S,4S,5S,8S,9S)-4-(4-methoxyphenyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl benzoate

C26H30O4 — CID 98462885

About [(1S,4S,5S,8S,9S)-4-(4-methoxyphenyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl benzoate

[(1S,4S,5S,8S,9S)-4-(4-methoxyphenyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl benzoate (PubChem CID 98462885) has the molecular formula C26H30O4 and a molecular weight of 406.52 g/mol. Its IUPAC name is [(1S,4S,5S,8S,9S)-4-(4-methoxyphenyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(1S,4S,5S,8S,9S)-4-(4-methoxyphenyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl benzoate
• PubChem CID: 98462885
• Molecular Formula: C26H30O4
• Molecular Weight: 406.52 g/mol
• Exact Mass: 406.21
• IUPAC Name: [(1S,4S,5S,8S,9S)-4-(4-methoxyphenyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl benzoate
• SMILES: COc1ccc([C@H]2OC[C@]3(COC(=O)c4ccccc4)[C@@H](C)C=C(C)[C@@H]2[C@@H]3C)cc1
• InChI: InChI=1S/C26H30O4/c1-17-14-18(2)26(16-30-25(27)21-8-6-5-7-9-21)15-29-24(23(17)19(26)3)20-10-12-22(28-4)13-11-20/h5-14,18-19,23-24H,15-16H2,1-4H3/t18-,19-,23+,24+,26-/m0/s1
• InChIKey: VGRINMHUNLQXBU-CWFFZCCFSA-N
• XLogP: 5.46
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.52
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,4S,5S,8S,9S)-4-(4-methoxyphenyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl benzoate?

The IUPAC name of [(1S,4S,5S,8S,9S)-4-(4-methoxyphenyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl benzoate (CID 98462885) is [(1S,4S,5S,8S,9S)-4-(4-methoxyphenyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl benzoate.

What is the SMILES notation for [(1S,4S,5S,8S,9S)-4-(4-methoxyphenyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl benzoate?

The canonical SMILES for [(1S,4S,5S,8S,9S)-4-(4-methoxyphenyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl benzoate is COc1ccc([C@H]2OC[C@]3(COC(=O)c4ccccc4)[C@@H](C)C=C(C)[C@@H]2[C@@H]3C)cc1.

What is the InChIKey of [(1S,4S,5S,8S,9S)-4-(4-methoxyphenyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl benzoate?

The InChIKey is VGRINMHUNLQXBU-CWFFZCCFSA-N. The full InChI is InChI=1S/C26H30O4/c1-17-14-18(2)26(16-30-25(27)21-8-6-5-7-9-21)15-29-24(23(17)19(26)3)20-10-12-22(28-4)13-11-20/h5-14,18-19,23-24H,15-16H2,1-4H3/t18-,19-,23+,24+,26-/m0/s1.

What are the key properties of [(1S,4S,5S,8S,9S)-4-(4-methoxyphenyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl benzoate?

[(1S,4S,5S,8S,9S)-4-(4-methoxyphenyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl benzoate has a molecular weight of 406.52 g/mol, XLogP of 5.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4S,5S,8S,9S)-4-(4-methoxyphenyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl benzoate is sourced from PubChem (CID 98462885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).