[[(1S,2S)-1-hydroxy-3-methoxy-1-phenylpropan-2-yl]-diphenylphosphaniumyl]boranuide

C66H78B3O6P3 — CID 139199421

IUPAC[[(1S,2S)-1-hydroxy-3-methoxy-1-phenylpropan-2-yl]-diphenylphosphaniumyl]boranuide
SMILES[BH3-][P+](c1ccccc1)(c1ccccc1)[C@@H](COC)[C@@H](O)c1ccccc1.[BH3-][P+](c1ccccc1)(c1ccccc1)[C@@H](COC)[C@@H](O)c1ccccc1.[BH3-][P+](c1ccccc1)(c1ccccc1)[C@@H](COC)[C@@H](O)c1ccccc1
InChIInChI=1S/3C22H26BO2P/c3*1-25-17-21(22(24)18-11-5-2-6-12-18)26(23,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h3*2-16,21-22,24H,17H2,1,23H3/t3*21-,22-/m000/s1
InChIKeyKCTIJKFTEJPRDL-CGKBEQHYSA-N
MW1092.70 g/mol
LogP8.05
Rot. Bonds21

About [[(1S,2S)-1-hydroxy-3-methoxy-1-phenylpropan-2-yl]-diphenylphosphaniumyl]boranuide

[[(1S,2S)-1-hydroxy-3-methoxy-1-phenylpropan-2-yl]-diphenylphosphaniumyl]boranuide (PubChem CID 139199421) has the molecular formula C66H78B3O6P3 and a molecular weight of 1092.70 g/mol. Its IUPAC name is [[(1S,2S)-1-hydroxy-3-methoxy-1-phenylpropan-2-yl]-diphenylphosphaniumyl]boranuide.

Molecular Properties

Compound Name[[(1S,2S)-1-hydroxy-3-methoxy-1-phenylpropan-2-yl]-diphenylphosphaniumyl]boranuide
PubChem CID139199421
Molecular FormulaC66H78B3O6P3
Molecular Weight1092.70 g/mol
Exact Mass1092.53
IUPAC Name[[(1S,2S)-1-hydroxy-3-methoxy-1-phenylpropan-2-yl]-diphenylphosphaniumyl]boranuide
SMILES[BH3-][P+](c1ccccc1)(c1ccccc1)[C@@H](COC)[C@@H](O)c1ccccc1.[BH3-][P+](c1ccccc1)(c1ccccc1)[C@@H](COC)[C@@H](O)c1ccccc1.[BH3-][P+](c1ccccc1)(c1ccccc1)[C@@H](COC)[C@@H](O)c1ccccc1
InChIInChI=1S/3C22H26BO2P/c3*1-25-17-21(22(24)18-11-5-2-6-12-18)26(23,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h3*2-16,21-22,24H,17H2,1,23H3/t3*21-,22-/m000/s1
InChIKeyKCTIJKFTEJPRDL-CGKBEQHYSA-N
XLogP8.05
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001092.70
LogP ≤ 58.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[(1S,2S)-1-hydroxy-3-methoxy-1-phenylpropan-2-yl]-diphenylphosphaniumyl]boranuide?
The IUPAC name of [[(1S,2S)-1-hydroxy-3-methoxy-1-phenylpropan-2-yl]-diphenylphosphaniumyl]boranuide (CID 139199421) is [[(1S,2S)-1-hydroxy-3-methoxy-1-phenylpropan-2-yl]-diphenylphosphaniumyl]boranuide.
What is the SMILES notation for [[(1S,2S)-1-hydroxy-3-methoxy-1-phenylpropan-2-yl]-diphenylphosphaniumyl]boranuide?
The canonical SMILES for [[(1S,2S)-1-hydroxy-3-methoxy-1-phenylpropan-2-yl]-diphenylphosphaniumyl]boranuide is [BH3-][P+](c1ccccc1)(c1ccccc1)[C@@H](COC)[C@@H](O)c1ccccc1.[BH3-][P+](c1ccccc1)(c1ccccc1)[C@@H](COC)[C@@H](O)c1ccccc1.[BH3-][P+](c1ccccc1)(c1ccccc1)[C@@H](COC)[C@@H](O)c1ccccc1.
What is the InChIKey of [[(1S,2S)-1-hydroxy-3-methoxy-1-phenylpropan-2-yl]-diphenylphosphaniumyl]boranuide?
The InChIKey is KCTIJKFTEJPRDL-CGKBEQHYSA-N. The full InChI is InChI=1S/3C22H26BO2P/c3*1-25-17-21(22(24)18-11-5-2-6-12-18)26(23,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h3*2-16,21-22,24H,17H2,1,23H3/t3*21-,22-/m000/s1.
What are the key properties of [[(1S,2S)-1-hydroxy-3-methoxy-1-phenylpropan-2-yl]-diphenylphosphaniumyl]boranuide?
[[(1S,2S)-1-hydroxy-3-methoxy-1-phenylpropan-2-yl]-diphenylphosphaniumyl]boranuide has a molecular weight of 1092.70 g/mol, XLogP of 8.05, 21 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[(1S,2S)-1-hydroxy-3-methoxy-1-phenylpropan-2-yl]-diphenylphosphaniumyl]boranuide is sourced from PubChem (CID 139199421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).