(3R)-1-dimethoxyphosphoryl-3-(4-methylphenyl)butan-1-ol

C13H21O4P — CID 11391621

IUPAC(3R)-1-dimethoxyphosphoryl-3-(4-methylphenyl)butan-1-ol
SMILESCOP(=O)(OC)C(O)C[C@@H](C)c1ccc(C)cc1
InChIInChI=1S/C13H21O4P/c1-10-5-7-12(8-6-10)11(2)9-13(14)18(15,16-3)17-4/h5-8,11,13-14H,9H2,1-4H3/t11-,13?/m1/s1
InChIKeyCYAQTQIZRZCYNT-JTDNENJMSA-N
MW272.28 g/mol
LogP3.29
Rot. Bonds6

About (3R)-1-dimethoxyphosphoryl-3-(4-methylphenyl)butan-1-ol

(3R)-1-dimethoxyphosphoryl-3-(4-methylphenyl)butan-1-ol (PubChem CID 11391621) has the molecular formula C13H21O4P and a molecular weight of 272.28 g/mol. Its IUPAC name is (3R)-1-dimethoxyphosphoryl-3-(4-methylphenyl)butan-1-ol.

Molecular Properties

Compound Name(3R)-1-dimethoxyphosphoryl-3-(4-methylphenyl)butan-1-ol
PubChem CID11391621
Molecular FormulaC13H21O4P
Molecular Weight272.28 g/mol
Exact Mass272.12
IUPAC Name(3R)-1-dimethoxyphosphoryl-3-(4-methylphenyl)butan-1-ol
SMILESCOP(=O)(OC)C(O)C[C@@H](C)c1ccc(C)cc1
InChIInChI=1S/C13H21O4P/c1-10-5-7-12(8-6-10)11(2)9-13(14)18(15,16-3)17-4/h5-8,11,13-14H,9H2,1-4H3/t11-,13?/m1/s1
InChIKeyCYAQTQIZRZCYNT-JTDNENJMSA-N
XLogP3.29
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.28
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R)-1-dimethoxyphosphoryl-2-(4-methylphenyl)propan-1-ol
CID 72715863
(S)-[[(S)-hydroxy-(4-methylphenyl)methyl]-methoxyphosphoryl]-(4-methylphenyl)methanol
CID 15447343
1-[4,6-bis(4-methylphenyl)heptan-2-yl]-4-methylbenzene
CID 164713773
methyl (3S)-3-(4-methylphenyl)butanoate
CID 10511947
(2S,4R)-4-(4-methylphenyl)pentan-2-amine
CID 11789769
1-(4-bromopentan-2-yl)-4-methylbenzene
CID 64718589
dimethyl 2-[(S)-dimethoxyphosphoryl-(4-methylphenyl)methyl]propanedioate
CID 101159725
2-(4-methylphenyl)octane-4,5-diol
CID 83930905
[(S)-hydroxy-(4-methylphenyl)methyl]-methoxy-oxophosphanium
CID 10932461
[(2R)-2-(4-methylphenyl)propyl] acetate
CID 11008762
methyl 2-hydroxy-3-(4-methylphenyl)butanoate
CID 66289000
(1R,2R)-1-dimethoxyphosphoryl-2-phenylpropan-1-ol
CID 125471602

Frequently Asked Questions

What is the IUPAC name of (3R)-1-dimethoxyphosphoryl-3-(4-methylphenyl)butan-1-ol?
The IUPAC name of (3R)-1-dimethoxyphosphoryl-3-(4-methylphenyl)butan-1-ol (CID 11391621) is (3R)-1-dimethoxyphosphoryl-3-(4-methylphenyl)butan-1-ol.
What is the SMILES notation for (3R)-1-dimethoxyphosphoryl-3-(4-methylphenyl)butan-1-ol?
The canonical SMILES for (3R)-1-dimethoxyphosphoryl-3-(4-methylphenyl)butan-1-ol is COP(=O)(OC)C(O)C[C@@H](C)c1ccc(C)cc1.
What is the InChIKey of (3R)-1-dimethoxyphosphoryl-3-(4-methylphenyl)butan-1-ol?
The InChIKey is CYAQTQIZRZCYNT-JTDNENJMSA-N. The full InChI is InChI=1S/C13H21O4P/c1-10-5-7-12(8-6-10)11(2)9-13(14)18(15,16-3)17-4/h5-8,11,13-14H,9H2,1-4H3/t11-,13?/m1/s1.
What are the key properties of (3R)-1-dimethoxyphosphoryl-3-(4-methylphenyl)butan-1-ol?
(3R)-1-dimethoxyphosphoryl-3-(4-methylphenyl)butan-1-ol has a molecular weight of 272.28 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-dimethoxyphosphoryl-3-(4-methylphenyl)butan-1-ol is sourced from PubChem (CID 11391621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).