[(1S,2R)-2-diphenylphosphoryl-4-hydroxy-1-(4-methoxyphenyl)butyl] acetate

C25H27O5P — CID 11797281

IUPAC[(1S,2R)-2-diphenylphosphoryl-4-hydroxy-1-(4-methoxyphenyl)butyl] acetate
SMILESCOc1ccc([C@H](OC(C)=O)[C@@H](CCO)P(=O)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C25H27O5P/c1-19(27)30-25(20-13-15-21(29-2)16-14-20)24(17-18-26)31(28,22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-16,24-26H,17-18H2,1-2H3/t24-,25+/m1/s1
InChIKeyRNDRKZHDMPMCKK-RPBOFIJWSA-N
MW438.46 g/mol
LogP4.06
Rot. Bonds9

About [(1S,2R)-2-diphenylphosphoryl-4-hydroxy-1-(4-methoxyphenyl)butyl] acetate

[(1S,2R)-2-diphenylphosphoryl-4-hydroxy-1-(4-methoxyphenyl)butyl] acetate (PubChem CID 11797281) has the molecular formula C25H27O5P and a molecular weight of 438.46 g/mol. Its IUPAC name is [(1S,2R)-2-diphenylphosphoryl-4-hydroxy-1-(4-methoxyphenyl)butyl] acetate.

Molecular Properties

Compound Name[(1S,2R)-2-diphenylphosphoryl-4-hydroxy-1-(4-methoxyphenyl)butyl] acetate
PubChem CID11797281
Molecular FormulaC25H27O5P
Molecular Weight438.46 g/mol
Exact Mass438.16
IUPAC Name[(1S,2R)-2-diphenylphosphoryl-4-hydroxy-1-(4-methoxyphenyl)butyl] acetate
SMILESCOc1ccc([C@H](OC(C)=O)[C@@H](CCO)P(=O)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C25H27O5P/c1-19(27)30-25(20-13-15-21(29-2)16-14-20)24(17-18-26)31(28,22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-16,24-26H,17-18H2,1-2H3/t24-,25+/m1/s1
InChIKeyRNDRKZHDMPMCKK-RPBOFIJWSA-N
XLogP4.06
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.46
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-iodo-1-(4-methoxyphenyl)propyl] acetate
CID 10947606
1-[chloro(diphenylphosphoryl)methyl]-4-methoxybenzene
CID 11002796
(1S,2R,4R)-2-diphenylphosphoryl-1-(4-methoxyphenyl)octane-1,4-diol
CID 10623509
2-diphenylphosphoryl-1-(4-methoxyphenyl)propan-1-one
CID 13203114
(1S,2S)-2-diphenylphosphoryl-1-(4-methoxyphenyl)propan-1-ol
CID 13152614
(3R)-3-diphenylphosphoryl-1-(4-methoxyphenyl)-3-phenylpropan-1-one
CID 135057690
[(3R)-3-(4-methoxyphenyl)-3-phenylpropyl] acetate
CID 101478548
4-diphenylphosphorylpentan-2-one
CID 13202508
(2-dimethoxyphosphoryl-1-phenylpropyl) acetate
CID 122399816
3-(4-methoxyphenyl)pentanedioic acid;3-(4-methoxyphenyl)pentane-1,5-diol
CID 159102179
(4-methoxyphenyl) (2S)-2-acetyloxy-2-phenylacetate
CID 102577965
2-bis(4-methoxyphenyl)phosphoryl-1,2-diphenylethanone
CID 155683528

Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-diphenylphosphoryl-4-hydroxy-1-(4-methoxyphenyl)butyl] acetate?
The IUPAC name of [(1S,2R)-2-diphenylphosphoryl-4-hydroxy-1-(4-methoxyphenyl)butyl] acetate (CID 11797281) is [(1S,2R)-2-diphenylphosphoryl-4-hydroxy-1-(4-methoxyphenyl)butyl] acetate.
What is the SMILES notation for [(1S,2R)-2-diphenylphosphoryl-4-hydroxy-1-(4-methoxyphenyl)butyl] acetate?
The canonical SMILES for [(1S,2R)-2-diphenylphosphoryl-4-hydroxy-1-(4-methoxyphenyl)butyl] acetate is COc1ccc([C@H](OC(C)=O)[C@@H](CCO)P(=O)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [(1S,2R)-2-diphenylphosphoryl-4-hydroxy-1-(4-methoxyphenyl)butyl] acetate?
The InChIKey is RNDRKZHDMPMCKK-RPBOFIJWSA-N. The full InChI is InChI=1S/C25H27O5P/c1-19(27)30-25(20-13-15-21(29-2)16-14-20)24(17-18-26)31(28,22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-16,24-26H,17-18H2,1-2H3/t24-,25+/m1/s1.
What are the key properties of [(1S,2R)-2-diphenylphosphoryl-4-hydroxy-1-(4-methoxyphenyl)butyl] acetate?
[(1S,2R)-2-diphenylphosphoryl-4-hydroxy-1-(4-methoxyphenyl)butyl] acetate has a molecular weight of 438.46 g/mol, XLogP of 4.06, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-diphenylphosphoryl-4-hydroxy-1-(4-methoxyphenyl)butyl] acetate is sourced from PubChem (CID 11797281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).