(1S,2S,4S)-2-diphenylphosphoryl-1,4-diphenyl-4-phenylmethoxybutan-1-ol

C35H33O3P — CID 10896754

IUPAC(1S,2S,4S)-2-diphenylphosphoryl-1,4-diphenyl-4-phenylmethoxybutan-1-ol
SMILESO=P(c1ccccc1)(c1ccccc1)[C@@H](C[C@H](OCc1ccccc1)c1ccccc1)[C@@H](O)c1ccccc1
InChIInChI=1S/C35H33O3P/c36-35(30-20-10-3-11-21-30)34(39(37,31-22-12-4-13-23-31)32-24-14-5-15-25-32)26-33(29-18-8-2-9-19-29)38-27-28-16-6-1-7-17-28/h1-25,33-36H,26-27H2/t33-,34-,35-/m0/s1
InChIKeyXBECFALVKIICLT-IMKBVMFZSA-N
MW532.62 g/mol
LogP7.45
Rot. Bonds11

About (1S,2S,4S)-2-diphenylphosphoryl-1,4-diphenyl-4-phenylmethoxybutan-1-ol

(1S,2S,4S)-2-diphenylphosphoryl-1,4-diphenyl-4-phenylmethoxybutan-1-ol (PubChem CID 10896754) has the molecular formula C35H33O3P and a molecular weight of 532.62 g/mol. Its IUPAC name is (1S,2S,4S)-2-diphenylphosphoryl-1,4-diphenyl-4-phenylmethoxybutan-1-ol.

Molecular Properties

Compound Name(1S,2S,4S)-2-diphenylphosphoryl-1,4-diphenyl-4-phenylmethoxybutan-1-ol
PubChem CID10896754
Molecular FormulaC35H33O3P
Molecular Weight532.62 g/mol
Exact Mass532.22
IUPAC Name(1S,2S,4S)-2-diphenylphosphoryl-1,4-diphenyl-4-phenylmethoxybutan-1-ol
SMILESO=P(c1ccccc1)(c1ccccc1)[C@@H](C[C@H](OCc1ccccc1)c1ccccc1)[C@@H](O)c1ccccc1
InChIInChI=1S/C35H33O3P/c36-35(30-20-10-3-11-21-30)34(39(37,31-22-12-4-13-23-31)32-24-14-5-15-25-32)26-33(29-18-8-2-9-19-29)38-27-28-16-6-1-7-17-28/h1-25,33-36H,26-27H2/t33-,34-,35-/m0/s1
InChIKeyXBECFALVKIICLT-IMKBVMFZSA-N
XLogP7.45
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.62
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R)-2-diethoxyphosphoryl-1-phenyl-2-phenylmethoxyethanol
CID 102333800
(E,4R,5S,7R)-5-diphenylphosphoryl-3-methyl-7-phenylmethoxynon-2-en-4-ol
CID 101034914
(4S,5R,6R,8S)-8-cyclohexyl-6-diphenylphosphoryl-8-phenylmethoxyoctane-1,4,5-triol
CID 11800800
(4R,5S,6R,8S)-8-cyclohexyl-6-diphenylphosphoryl-8-phenylmethoxyoctane-1,4,5-triol
CID 101035000
(1R,2S)-2-diphenylphosphoryl-1-(furan-2-yl)-4-phenylmethoxybutan-1-ol
CID 10647028
[phenyl(phenylmethoxy)methyl] dihydrogen phosphate
CID 67285641
2-phenyl-2-phenylmethoxyacetaldehyde
CID 11117750
ethane-1,2-diol;methyl 3-phenyl-3-phenylmethoxypropanoate
CID 174718709
(2-phenyl-2-phenylmethoxyethyl)selanylbenzene
CID 122224986
benzhydryloxymethylbenzene
CID 11437288
methyl 2-methylidene-4-phenyl-4-phenylmethoxybutanoate
CID 10946388
1-phenylmethoxyethylphosphonic acid
CID 174787824

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S)-2-diphenylphosphoryl-1,4-diphenyl-4-phenylmethoxybutan-1-ol?
The IUPAC name of (1S,2S,4S)-2-diphenylphosphoryl-1,4-diphenyl-4-phenylmethoxybutan-1-ol (CID 10896754) is (1S,2S,4S)-2-diphenylphosphoryl-1,4-diphenyl-4-phenylmethoxybutan-1-ol.
What is the SMILES notation for (1S,2S,4S)-2-diphenylphosphoryl-1,4-diphenyl-4-phenylmethoxybutan-1-ol?
The canonical SMILES for (1S,2S,4S)-2-diphenylphosphoryl-1,4-diphenyl-4-phenylmethoxybutan-1-ol is O=P(c1ccccc1)(c1ccccc1)[C@@H](C[C@H](OCc1ccccc1)c1ccccc1)[C@@H](O)c1ccccc1.
What is the InChIKey of (1S,2S,4S)-2-diphenylphosphoryl-1,4-diphenyl-4-phenylmethoxybutan-1-ol?
The InChIKey is XBECFALVKIICLT-IMKBVMFZSA-N. The full InChI is InChI=1S/C35H33O3P/c36-35(30-20-10-3-11-21-30)34(39(37,31-22-12-4-13-23-31)32-24-14-5-15-25-32)26-33(29-18-8-2-9-19-29)38-27-28-16-6-1-7-17-28/h1-25,33-36H,26-27H2/t33-,34-,35-/m0/s1.
What are the key properties of (1S,2S,4S)-2-diphenylphosphoryl-1,4-diphenyl-4-phenylmethoxybutan-1-ol?
(1S,2S,4S)-2-diphenylphosphoryl-1,4-diphenyl-4-phenylmethoxybutan-1-ol has a molecular weight of 532.62 g/mol, XLogP of 7.45, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S)-2-diphenylphosphoryl-1,4-diphenyl-4-phenylmethoxybutan-1-ol is sourced from PubChem (CID 10896754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).