6-[[(1S,2R,4S)-4-[2-(2-methoxyethoxy)-2-methylpropyl]-2-(4-methoxyphenyl)cyclohexyl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine

C33H49NO6 — CID 59176187

About 6-[[(1S,2R,4S)-4-[2-(2-methoxyethoxy)-2-methylpropyl]-2-(4-methoxyphenyl)cyclohexyl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine

6-[[(1S,2R,4S)-4-[2-(2-methoxyethoxy)-2-methylpropyl]-2-(4-methoxyphenyl)cyclohexyl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine (PubChem CID 59176187) has the molecular formula C33H49NO6 and a molecular weight of 555.76 g/mol. Its IUPAC name is 6-[[(1S,2R,4S)-4-[2-(2-methoxyethoxy)-2-methylpropyl]-2-(4-methoxyphenyl)cyclohexyl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

• Compound Name: 6-[[(1S,2R,4S)-4-[2-(2-methoxyethoxy)-2-methylpropyl]-2-(4-methoxyphenyl)cyclohexyl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine
• PubChem CID: 59176187
• Molecular Formula: C33H49NO6
• Molecular Weight: 555.76 g/mol
• Exact Mass: 555.36
• IUPAC Name: 6-[[(1S,2R,4S)-4-[2-(2-methoxyethoxy)-2-methylpropyl]-2-(4-methoxyphenyl)cyclohexyl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine
• SMILES: COCCCN1CCOc2ccc(CO[C@H]3CC[C@H](CC(C)(C)OCCOC)C[C@@H]3c3ccc(OC)cc3)cc21
• InChI: InChI=1S/C33H49NO6/c1-33(2,40-20-19-36-4)23-25-7-13-31(29(21-25)27-9-11-28(37-5)12-10-27)39-24-26-8-14-32-30(22-26)34(16-18-38-32)15-6-17-35-3/h8-12,14,22,25,29,31H,6-7,13,15-21,23-24H2,1-5H3/t25-,29+,31-/m0/s1
• InChIKey: SZPKHMXPMAQDJP-MFCLUPKDSA-N
• XLogP: 6.23
• TPSA: 58.62 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.76
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[(1S,2R,4S)-4-[2-(2-methoxyethoxy)-2-methylpropyl]-2-(4-methoxyphenyl)cyclohexyl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine?

The IUPAC name of 6-[[(1S,2R,4S)-4-[2-(2-methoxyethoxy)-2-methylpropyl]-2-(4-methoxyphenyl)cyclohexyl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine (CID 59176187) is 6-[[(1S,2R,4S)-4-[2-(2-methoxyethoxy)-2-methylpropyl]-2-(4-methoxyphenyl)cyclohexyl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine.

What is the SMILES notation for 6-[[(1S,2R,4S)-4-[2-(2-methoxyethoxy)-2-methylpropyl]-2-(4-methoxyphenyl)cyclohexyl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine?

The canonical SMILES for 6-[[(1S,2R,4S)-4-[2-(2-methoxyethoxy)-2-methylpropyl]-2-(4-methoxyphenyl)cyclohexyl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine is COCCCN1CCOc2ccc(CO[C@H]3CC[C@H](CC(C)(C)OCCOC)C[C@@H]3c3ccc(OC)cc3)cc21.

What is the InChIKey of 6-[[(1S,2R,4S)-4-[2-(2-methoxyethoxy)-2-methylpropyl]-2-(4-methoxyphenyl)cyclohexyl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine?

The InChIKey is SZPKHMXPMAQDJP-MFCLUPKDSA-N. The full InChI is InChI=1S/C33H49NO6/c1-33(2,40-20-19-36-4)23-25-7-13-31(29(21-25)27-9-11-28(37-5)12-10-27)39-24-26-8-14-32-30(22-26)34(16-18-38-32)15-6-17-35-3/h8-12,14,22,25,29,31H,6-7,13,15-21,23-24H2,1-5H3/t25-,29+,31-/m0/s1.

What are the key properties of 6-[[(1S,2R,4S)-4-[2-(2-methoxyethoxy)-2-methylpropyl]-2-(4-methoxyphenyl)cyclohexyl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine?

6-[[(1S,2R,4S)-4-[2-(2-methoxyethoxy)-2-methylpropyl]-2-(4-methoxyphenyl)cyclohexyl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine has a molecular weight of 555.76 g/mol, XLogP of 6.23, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(1S,2R,4S)-4-[2-(2-methoxyethoxy)-2-methylpropyl]-2-(4-methoxyphenyl)cyclohexyl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 59176187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).