3-[(1S)-2-[[(2S,4S,6R)-2-(3-aminophenyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl-methylamino]-1-hydroxyethyl]phenol

C27H32N2O5 — CID 6697411

About 3-[(1S)-2-[[(2S,4S,6R)-2-(3-aminophenyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl-methylamino]-1-hydroxyethyl]phenol

3-[(1S)-2-[[(2S,4S,6R)-2-(3-aminophenyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl-methylamino]-1-hydroxyethyl]phenol (PubChem CID 6697411) has the molecular formula C27H32N2O5 and a molecular weight of 464.56 g/mol. Its IUPAC name is 3-[(1S)-2-[[(2S,4S,6R)-2-(3-aminophenyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl-methylamino]-1-hydroxyethyl]phenol.

Molecular Properties

• Compound Name: 3-[(1S)-2-[[(2S,4S,6R)-2-(3-aminophenyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl-methylamino]-1-hydroxyethyl]phenol
• PubChem CID: 6697411
• Molecular Formula: C27H32N2O5
• Molecular Weight: 464.56 g/mol
• Exact Mass: 464.23
• IUPAC Name: 3-[(1S)-2-[[(2S,4S,6R)-2-(3-aminophenyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl-methylamino]-1-hydroxyethyl]phenol
• SMILES: CN(C[C@@H]1C[C@H](c2ccc(CO)cc2)O[C@H](c2cccc(N)c2)O1)C[C@@H](O)c1cccc(O)c1
• InChI: InChI=1S/C27H32N2O5/c1-29(16-25(32)20-4-3-7-23(31)13-20)15-24-14-26(19-10-8-18(17-30)9-11-19)34-27(33-24)21-5-2-6-22(28)12-21/h2-13,24-27,30-32H,14-17,28H2,1H3/t24-,25+,26+,27+/m0/s1
• InChIKey: OOMDBLHRWJSRCH-FICKONGGSA-N
• XLogP: 3.68
• TPSA: 108.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.56
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-2-[[(2S,4S,6R)-2-(3-aminophenyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl-methylamino]-1-hydroxyethyl]phenol?

The IUPAC name of 3-[(1S)-2-[[(2S,4S,6R)-2-(3-aminophenyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl-methylamino]-1-hydroxyethyl]phenol (CID 6697411) is 3-[(1S)-2-[[(2S,4S,6R)-2-(3-aminophenyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl-methylamino]-1-hydroxyethyl]phenol.

What is the SMILES notation for 3-[(1S)-2-[[(2S,4S,6R)-2-(3-aminophenyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl-methylamino]-1-hydroxyethyl]phenol?

The canonical SMILES for 3-[(1S)-2-[[(2S,4S,6R)-2-(3-aminophenyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl-methylamino]-1-hydroxyethyl]phenol is CN(C[C@@H]1C[C@H](c2ccc(CO)cc2)O[C@H](c2cccc(N)c2)O1)C[C@@H](O)c1cccc(O)c1.

What is the InChIKey of 3-[(1S)-2-[[(2S,4S,6R)-2-(3-aminophenyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl-methylamino]-1-hydroxyethyl]phenol?

The InChIKey is OOMDBLHRWJSRCH-FICKONGGSA-N. The full InChI is InChI=1S/C27H32N2O5/c1-29(16-25(32)20-4-3-7-23(31)13-20)15-24-14-26(19-10-8-18(17-30)9-11-19)34-27(33-24)21-5-2-6-22(28)12-21/h2-13,24-27,30-32H,14-17,28H2,1H3/t24-,25+,26+,27+/m0/s1.

What are the key properties of 3-[(1S)-2-[[(2S,4S,6R)-2-(3-aminophenyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl-methylamino]-1-hydroxyethyl]phenol?

3-[(1S)-2-[[(2S,4S,6R)-2-(3-aminophenyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl-methylamino]-1-hydroxyethyl]phenol has a molecular weight of 464.56 g/mol, XLogP of 3.68, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S)-2-[[(2S,4S,6R)-2-(3-aminophenyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl-methylamino]-1-hydroxyethyl]phenol is sourced from PubChem (CID 6697411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).