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

C27H33NO3 — CID 23734000

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

[(1R,9S)-4-[4-(dimethylamino)phenyl]-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl benzoate (PubChem CID 23734000) has the molecular formula C27H33NO3 and a molecular weight of 419.57 g/mol. Its IUPAC name is [(1R,9S)-4-[4-(dimethylamino)phenyl]-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(1R,9S)-4-[4-(dimethylamino)phenyl]-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl benzoate
• PubChem CID: 23734000
• Molecular Formula: C27H33NO3
• Molecular Weight: 419.57 g/mol
• Exact Mass: 419.25
• IUPAC Name: [(1R,9S)-4-[4-(dimethylamino)phenyl]-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl benzoate
• SMILES: CC1=CC(C)[C@]2(COC(=O)c3ccccc3)COC(c3ccc(N(C)C)cc3)C1[C@@H]2C
• InChI: InChI=1S/C27H33NO3/c1-18-15-19(2)27(17-31-26(29)22-9-7-6-8-10-22)16-30-25(24(18)20(27)3)21-11-13-23(14-12-21)28(4)5/h6-15,19-20,24-25H,16-17H2,1-5H3/t19?,20-,24?,25?,27+/m0/s1
• InChIKey: HHLRLOXDIYHWKX-DAOPRGEJSA-N
• XLogP: 5.52
• TPSA: 38.77 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.57
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(1R,9S)-4-[4-(dimethylamino)phenyl]-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl benzoate (CID 23734000) is [(1R,9S)-4-[4-(dimethylamino)phenyl]-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl benzoate.

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

The canonical SMILES for [(1R,9S)-4-[4-(dimethylamino)phenyl]-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl benzoate is CC1=CC(C)[C@]2(COC(=O)c3ccccc3)COC(c3ccc(N(C)C)cc3)C1[C@@H]2C.

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

The InChIKey is HHLRLOXDIYHWKX-DAOPRGEJSA-N. The full InChI is InChI=1S/C27H33NO3/c1-18-15-19(2)27(17-31-26(29)22-9-7-6-8-10-22)16-30-25(24(18)20(27)3)21-11-13-23(14-12-21)28(4)5/h6-15,19-20,24-25H,16-17H2,1-5H3/t19?,20-,24?,25?,27+/m0/s1.

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

[(1R,9S)-4-[4-(dimethylamino)phenyl]-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl benzoate has a molecular weight of 419.57 g/mol, XLogP of 5.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,9S)-4-[4-(dimethylamino)phenyl]-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl benzoate is sourced from PubChem (CID 23734000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).