(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'}

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Related Compounds

1-di(propan-2-yloxy)phosphoryl-2-phenylpentan-3-one
CID 11221083
methyl (2S,3S)-2-(diethoxyphosphorylmethyl)-3-hydroxy-3-phenylpropanoate
CID 101491715
3-[hydroxy(phenyl)methyl]-5-iodopentan-2-one
CID 14007047
3-[hydroxy(phenyl)methyl]-6-phenylhexan-2-one
CID 139254931
ethyl (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoate
CID 10013279
(3S,4S)-3,4-dihydroxy-4-phenylbutan-2-one
CID 101138777
(2S)-2-chloro-1-phenylpropan-1-ol
CID 146730708
4-diphenylphosphoryl-3-methylbutan-2-one
CID 13202522
ethyl 2-[hydroxy(phenyl)methyl]-4-methylpent-4-enoate
CID 134956272
(1R,2S,4S)-1-hydroxy-4-[(R)-hydroxy(phenyl)methyl]-2-methyl-1-phenylheptan-3-one
CID 177426345
3-benzhydryl-1-phenylpentane-1,4-dione
CID 15122089
phenyl (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoate
CID 10978067

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).