(3R,4R)-3-[di(propan-2-yloxy)phosphorylmethyl]-4-hydroxy-4-phenylbutan-2-one

C17H27O5P — CID 14785365

IUPAC(3R,4R)-3-[di(propan-2-yloxy)phosphorylmethyl]-4-hydroxy-4-phenylbutan-2-one
SMILESCC(=O)[C@H](CP(=O)(OC(C)C)OC(C)C)[C@@H](O)c1ccccc1
InChIInChI=1S/C17H27O5P/c1-12(2)21-23(20,22-13(3)4)11-16(14(5)18)17(19)15-9-7-6-8-10-15/h6-10,12-13,16-17,19H,11H2,1-5H3/t16-,17-/m0/s1
InChIKeyJHKWSNREURGVSP-IRXDYDNUSA-N
MW342.37 g/mol
LogP3.97
Rot. Bonds9

About (3R,4R)-3-[di(propan-2-yloxy)phosphorylmethyl]-4-hydroxy-4-phenylbutan-2-one

(3R,4R)-3-[di(propan-2-yloxy)phosphorylmethyl]-4-hydroxy-4-phenylbutan-2-one (PubChem CID 14785365) has the molecular formula C17H27O5P and a molecular weight of 342.37 g/mol. Its IUPAC name is (3R,4R)-3-[di(propan-2-yloxy)phosphorylmethyl]-4-hydroxy-4-phenylbutan-2-one.

Molecular Properties

Compound Name(3R,4R)-3-[di(propan-2-yloxy)phosphorylmethyl]-4-hydroxy-4-phenylbutan-2-one
PubChem CID14785365
Molecular FormulaC17H27O5P
Molecular Weight342.37 g/mol
Exact Mass342.16
IUPAC Name(3R,4R)-3-[di(propan-2-yloxy)phosphorylmethyl]-4-hydroxy-4-phenylbutan-2-one
SMILESCC(=O)[C@H](CP(=O)(OC(C)C)OC(C)C)[C@@H](O)c1ccccc1
InChIInChI=1S/C17H27O5P/c1-12(2)21-23(20,22-13(3)4)11-16(14(5)18)17(19)15-9-7-6-8-10-15/h6-10,12-13,16-17,19H,11H2,1-5H3/t16-,17-/m0/s1
InChIKeyJHKWSNREURGVSP-IRXDYDNUSA-N
XLogP3.97
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3R,4R)-3-[di(propan-2-yloxy)phosphorylmethyl]-4-hydroxy-4-phenylbutan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-[di(propan-2-yloxy)phosphorylmethyl]-4-hydroxy-4-phenylbutan-2-one?
The IUPAC name of (3R,4R)-3-[di(propan-2-yloxy)phosphorylmethyl]-4-hydroxy-4-phenylbutan-2-one (CID 14785365) is (3R,4R)-3-[di(propan-2-yloxy)phosphorylmethyl]-4-hydroxy-4-phenylbutan-2-one.
What is the SMILES notation for (3R,4R)-3-[di(propan-2-yloxy)phosphorylmethyl]-4-hydroxy-4-phenylbutan-2-one?
The canonical SMILES for (3R,4R)-3-[di(propan-2-yloxy)phosphorylmethyl]-4-hydroxy-4-phenylbutan-2-one is CC(=O)[C@H](CP(=O)(OC(C)C)OC(C)C)[C@@H](O)c1ccccc1.
What is the InChIKey of (3R,4R)-3-[di(propan-2-yloxy)phosphorylmethyl]-4-hydroxy-4-phenylbutan-2-one?
The InChIKey is JHKWSNREURGVSP-IRXDYDNUSA-N. The full InChI is InChI=1S/C17H27O5P/c1-12(2)21-23(20,22-13(3)4)11-16(14(5)18)17(19)15-9-7-6-8-10-15/h6-10,12-13,16-17,19H,11H2,1-5H3/t16-,17-/m0/s1.
What are the key properties of (3R,4R)-3-[di(propan-2-yloxy)phosphorylmethyl]-4-hydroxy-4-phenylbutan-2-one?
(3R,4R)-3-[di(propan-2-yloxy)phosphorylmethyl]-4-hydroxy-4-phenylbutan-2-one has a molecular weight of 342.37 g/mol, XLogP of 3.97, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-[di(propan-2-yloxy)phosphorylmethyl]-4-hydroxy-4-phenylbutan-2-one is sourced from PubChem (CID 14785365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).