diphosphanyl (2S)-2-[(4-hydroxy-3,5-dimethylphenyl)methyl]butanoate

C13H20O3P2 — CID 158404827

IUPACdiphosphanyl (2S)-2-[(4-hydroxy-3,5-dimethylphenyl)methyl]butanoate
SMILESCC[C@@H](Cc1cc(C)c(O)c(C)c1)C(=O)OPP
InChIInChI=1S/C13H20O3P2/c1-4-11(13(15)16-18-17)7-10-5-8(2)12(14)9(3)6-10/h5-6,11,14,18H,4,7,17H2,1-3H3/t11-/m0/s1
InChIKeyGYNXZRXACJPBGT-NSHDSACASA-N
MW286.25 g/mol
LogP3.50
Rot. Bonds5

About diphosphanyl (2S)-2-[(4-hydroxy-3,5-dimethylphenyl)methyl]butanoate

diphosphanyl (2S)-2-[(4-hydroxy-3,5-dimethylphenyl)methyl]butanoate (PubChem CID 158404827) has the molecular formula C13H20O3P2 and a molecular weight of 286.25 g/mol. Its IUPAC name is diphosphanyl (2S)-2-[(4-hydroxy-3,5-dimethylphenyl)methyl]butanoate.

Molecular Properties

Compound Namediphosphanyl (2S)-2-[(4-hydroxy-3,5-dimethylphenyl)methyl]butanoate
PubChem CID158404827
Molecular FormulaC13H20O3P2
Molecular Weight286.25 g/mol
Exact Mass286.09
IUPAC Namediphosphanyl (2S)-2-[(4-hydroxy-3,5-dimethylphenyl)methyl]butanoate
SMILESCC[C@@H](Cc1cc(C)c(O)c(C)c1)C(=O)OPP
InChIInChI=1S/C13H20O3P2/c1-4-11(13(15)16-18-17)7-10-5-8(2)12(14)9(3)6-10/h5-6,11,14,18H,4,7,17H2,1-3H3/t11-/m0/s1
InChIKeyGYNXZRXACJPBGT-NSHDSACASA-N
XLogP3.50
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 53.50
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

[3-(4-hydroxy-3,5-dimethylphenyl)-1-methoxy-1-oxopropan-2-yl]azanium
CID 23378247
4-(2-ethoxy-2-methoxyethyl)-2,6-dimethylphenol
CID 102039369
diphosphanyl 3-(3,4-dimethylphenyl)-2-(methylamino)propanoate
CID 18736713
methyl 2-[(4-methoxy-3-methylphenyl)methyl]butanoate
CID 116931262
3,4-bis[(4-hydroxy-3,5-dimethylphenyl)methyl]hexanedioic acid
CID 67989850
2-[(3,4,5-trimethoxyphenyl)methyl]butanamide
CID 142078023
ethyl (2S)-2-[(4-hydroxy-2-methylphenyl)methyl]butanoate
CID 129390937
methyl 2-[(4-hydroxyphenyl)methyl]butanoate
CID 22988421
ethyl (2S)-2-[(4-fluorophenyl)methyl]butanoate
CID 155002155
(2R)-2-[(3,4-dimethylphenyl)methyl]butanoic acid
CID 94240674
(2R)-2-amino-3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]propanoic acid;ethane
CID 143644599
2-amino-3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]propanoic acid;ethane
CID 143507424

Frequently Asked Questions

What is the IUPAC name of diphosphanyl (2S)-2-[(4-hydroxy-3,5-dimethylphenyl)methyl]butanoate?
The IUPAC name of diphosphanyl (2S)-2-[(4-hydroxy-3,5-dimethylphenyl)methyl]butanoate (CID 158404827) is diphosphanyl (2S)-2-[(4-hydroxy-3,5-dimethylphenyl)methyl]butanoate.
What is the SMILES notation for diphosphanyl (2S)-2-[(4-hydroxy-3,5-dimethylphenyl)methyl]butanoate?
The canonical SMILES for diphosphanyl (2S)-2-[(4-hydroxy-3,5-dimethylphenyl)methyl]butanoate is CC[C@@H](Cc1cc(C)c(O)c(C)c1)C(=O)OPP.
What is the InChIKey of diphosphanyl (2S)-2-[(4-hydroxy-3,5-dimethylphenyl)methyl]butanoate?
The InChIKey is GYNXZRXACJPBGT-NSHDSACASA-N. The full InChI is InChI=1S/C13H20O3P2/c1-4-11(13(15)16-18-17)7-10-5-8(2)12(14)9(3)6-10/h5-6,11,14,18H,4,7,17H2,1-3H3/t11-/m0/s1.
What are the key properties of diphosphanyl (2S)-2-[(4-hydroxy-3,5-dimethylphenyl)methyl]butanoate?
diphosphanyl (2S)-2-[(4-hydroxy-3,5-dimethylphenyl)methyl]butanoate has a molecular weight of 286.25 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diphosphanyl (2S)-2-[(4-hydroxy-3,5-dimethylphenyl)methyl]butanoate is sourced from PubChem (CID 158404827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).