(2R)-2-acetyloxy-2-phenylacetic acid;2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenol

C32H41NO6 — CID 86680237

About (2R)-2-acetyloxy-2-phenylacetic acid;2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenol

(2R)-2-acetyloxy-2-phenylacetic acid;2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenol (PubChem CID 86680237) has the molecular formula C32H41NO6 and a molecular weight of 535.68 g/mol. Its IUPAC name is (2R)-2-acetyloxy-2-phenylacetic acid;2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenol.

Molecular Properties

• Compound Name: (2R)-2-acetyloxy-2-phenylacetic acid;2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenol
• PubChem CID: 86680237
• Molecular Formula: C32H41NO6
• Molecular Weight: 535.68 g/mol
• Exact Mass: 535.29
• IUPAC Name: (2R)-2-acetyloxy-2-phenylacetic acid;2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenol
• SMILES: CC(=O)O[C@@H](C(=O)O)c1ccccc1.CC(C)N(CC[C@H](c1ccccc1)c1cc(CO)ccc1O)C(C)C
• InChI: InChI=1S/C22H31NO2.C10H10O4/c1-16(2)23(17(3)4)13-12-20(19-8-6-5-7-9-19)21-14-18(15-24)10-11-22(21)25;1-7(11)14-9(10(12)13)8-5-3-2-4-6-8/h5-11,14,16-17,20,24-25H,12-13,15H2,1-4H3;2-6,9H,1H3,(H,12,13)/t20-;9-/m11/s1
• InChIKey: RWBQCFOSBJYVQB-NEJKBCOFSA-N
• XLogP: 5.90
• TPSA: 107.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.68
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetyloxy-2-phenylacetic acid;2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenol?

The IUPAC name of (2R)-2-acetyloxy-2-phenylacetic acid;2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenol (CID 86680237) is (2R)-2-acetyloxy-2-phenylacetic acid;2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenol.

What is the SMILES notation for (2R)-2-acetyloxy-2-phenylacetic acid;2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenol?

The canonical SMILES for (2R)-2-acetyloxy-2-phenylacetic acid;2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenol is CC(=O)O[C@@H](C(=O)O)c1ccccc1.CC(C)N(CC[C@H](c1ccccc1)c1cc(CO)ccc1O)C(C)C.

What is the InChIKey of (2R)-2-acetyloxy-2-phenylacetic acid;2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenol?

The InChIKey is RWBQCFOSBJYVQB-NEJKBCOFSA-N. The full InChI is InChI=1S/C22H31NO2.C10H10O4/c1-16(2)23(17(3)4)13-12-20(19-8-6-5-7-9-19)21-14-18(15-24)10-11-22(21)25;1-7(11)14-9(10(12)13)8-5-3-2-4-6-8/h5-11,14,16-17,20,24-25H,12-13,15H2,1-4H3;2-6,9H,1H3,(H,12,13)/t20-;9-/m11/s1.

What are the key properties of (2R)-2-acetyloxy-2-phenylacetic acid;2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenol?

(2R)-2-acetyloxy-2-phenylacetic acid;2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenol has a molecular weight of 535.68 g/mol, XLogP of 5.90, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-acetyloxy-2-phenylacetic acid;2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenol is sourced from PubChem (CID 86680237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).