(2S)-1-[4-[2-[4-[(2R)-2-hydroxy-3-phenoxypropoxy]phenyl]propan-2-yl]phenoxy]-3-phenoxypropan-2-ol

C33H36O6 — CID 92974245

About (2S)-1-[4-[2-[4-[(2R)-2-hydroxy-3-phenoxypropoxy]phenyl]propan-2-yl]phenoxy]-3-phenoxypropan-2-ol

(2S)-1-[4-[2-[4-[(2R)-2-hydroxy-3-phenoxypropoxy]phenyl]propan-2-yl]phenoxy]-3-phenoxypropan-2-ol (PubChem CID 92974245) has the molecular formula C33H36O6 and a molecular weight of 528.65 g/mol. Its IUPAC name is (2S)-1-[4-[2-[4-[(2R)-2-hydroxy-3-phenoxypropoxy]phenyl]propan-2-yl]phenoxy]-3-phenoxypropan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-[4-[2-[4-[(2R)-2-hydroxy-3-phenoxypropoxy]phenyl]propan-2-yl]phenoxy]-3-phenoxypropan-2-ol
• PubChem CID: 92974245
• Molecular Formula: C33H36O6
• Molecular Weight: 528.65 g/mol
• Exact Mass: 528.25
• IUPAC Name: (2S)-1-[4-[2-[4-[(2R)-2-hydroxy-3-phenoxypropoxy]phenyl]propan-2-yl]phenoxy]-3-phenoxypropan-2-ol
• SMILES: CC(C)(c1ccc(OC[C@H](O)COc2ccccc2)cc1)c1ccc(OC[C@@H](O)COc2ccccc2)cc1
• InChI: InChI=1S/C33H36O6/c1-33(2,25-13-17-31(18-14-25)38-23-27(34)21-36-29-9-5-3-6-10-29)26-15-19-32(20-16-26)39-24-28(35)22-37-30-11-7-4-8-12-30/h3-20,27-28,34-35H,21-24H2,1-2H3/t27-,28+
• InChIKey: NDNKKBFJVPZPRQ-HNRBIFIRSA-N
• XLogP: 5.65
• TPSA: 77.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.65
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[2-[4-[(2R)-2-hydroxy-3-phenoxypropoxy]phenyl]propan-2-yl]phenoxy]-3-phenoxypropan-2-ol?

The IUPAC name of (2S)-1-[4-[2-[4-[(2R)-2-hydroxy-3-phenoxypropoxy]phenyl]propan-2-yl]phenoxy]-3-phenoxypropan-2-ol (CID 92974245) is (2S)-1-[4-[2-[4-[(2R)-2-hydroxy-3-phenoxypropoxy]phenyl]propan-2-yl]phenoxy]-3-phenoxypropan-2-ol.

What is the SMILES notation for (2S)-1-[4-[2-[4-[(2R)-2-hydroxy-3-phenoxypropoxy]phenyl]propan-2-yl]phenoxy]-3-phenoxypropan-2-ol?

The canonical SMILES for (2S)-1-[4-[2-[4-[(2R)-2-hydroxy-3-phenoxypropoxy]phenyl]propan-2-yl]phenoxy]-3-phenoxypropan-2-ol is CC(C)(c1ccc(OC[C@H](O)COc2ccccc2)cc1)c1ccc(OC[C@@H](O)COc2ccccc2)cc1.

What is the InChIKey of (2S)-1-[4-[2-[4-[(2R)-2-hydroxy-3-phenoxypropoxy]phenyl]propan-2-yl]phenoxy]-3-phenoxypropan-2-ol?

The InChIKey is NDNKKBFJVPZPRQ-HNRBIFIRSA-N. The full InChI is InChI=1S/C33H36O6/c1-33(2,25-13-17-31(18-14-25)38-23-27(34)21-36-29-9-5-3-6-10-29)26-15-19-32(20-16-26)39-24-28(35)22-37-30-11-7-4-8-12-30/h3-20,27-28,34-35H,21-24H2,1-2H3/t27-,28+.

What are the key properties of (2S)-1-[4-[2-[4-[(2R)-2-hydroxy-3-phenoxypropoxy]phenyl]propan-2-yl]phenoxy]-3-phenoxypropan-2-ol?

(2S)-1-[4-[2-[4-[(2R)-2-hydroxy-3-phenoxypropoxy]phenyl]propan-2-yl]phenoxy]-3-phenoxypropan-2-ol has a molecular weight of 528.65 g/mol, XLogP of 5.65, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[4-[2-[4-[(2R)-2-hydroxy-3-phenoxypropoxy]phenyl]propan-2-yl]phenoxy]-3-phenoxypropan-2-ol is sourced from PubChem (CID 92974245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).