(3S)-1-dimethoxyphosphoryl-3-methyl-6-phenylhexan-2-one

C15H23O4P — CID 90054415

IUPAC(3S)-1-dimethoxyphosphoryl-3-methyl-6-phenylhexan-2-one
SMILESCOP(=O)(CC(=O)[C@@H](C)CCCc1ccccc1)OC
InChIInChI=1S/C15H23O4P/c1-13(15(16)12-20(17,18-2)19-3)8-7-11-14-9-5-4-6-10-14/h4-6,9-10,13H,7-8,11-12H2,1-3H3/t13-/m0/s1
InChIKeyQBZLNEZLTDIKCE-ZDUSSCGKSA-N
MW298.32 g/mol
LogP3.70
Rot. Bonds9

About (3S)-1-dimethoxyphosphoryl-3-methyl-6-phenylhexan-2-one

(3S)-1-dimethoxyphosphoryl-3-methyl-6-phenylhexan-2-one (PubChem CID 90054415) has the molecular formula C15H23O4P and a molecular weight of 298.32 g/mol. Its IUPAC name is (3S)-1-dimethoxyphosphoryl-3-methyl-6-phenylhexan-2-one.

Molecular Properties

Compound Name(3S)-1-dimethoxyphosphoryl-3-methyl-6-phenylhexan-2-one
PubChem CID90054415
Molecular FormulaC15H23O4P
Molecular Weight298.32 g/mol
Exact Mass298.13
IUPAC Name(3S)-1-dimethoxyphosphoryl-3-methyl-6-phenylhexan-2-one
SMILESCOP(=O)(CC(=O)[C@@H](C)CCCc1ccccc1)OC
InChIInChI=1S/C15H23O4P/c1-13(15(16)12-20(17,18-2)19-3)8-7-11-14-9-5-4-6-10-14/h4-6,9-10,13H,7-8,11-12H2,1-3H3/t13-/m0/s1
InChIKeyQBZLNEZLTDIKCE-ZDUSSCGKSA-N
XLogP3.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-6-phenylhexan-2-one
CID 59396975
bis[(3R)-3-methyl-2-oxo-6-phenylhexoxy]-oxophosphanium
CID 175036610
1-dimethoxyphosphanyl-3-methyl-8-phenyloctan-2-one
CID 129208043
[(2S)-1-dimethoxyphosphoryl-5-phenylpentan-2-yl] acetate
CID 101164851
(E)-1-dimethoxyphosphoryl-3-methyl-6-phenylhex-5-en-2-one
CID 129208127
(3R)-3-(dibenzylamino)-1-dimethoxyphosphoryl-4-methylpentan-2-one
CID 118184134
tert-butyl N-(4-dimethoxyphosphoryl-3-oxo-1-phenylbutan-2-yl)carbamate
CID 21062213
tert-butyl N-[(2S)-4-dimethoxyphosphoryl-3-oxo-1-phenylbutan-2-yl]carbamate
CID 7021151
2-methyl-5-(4-phenylphenyl)pentanoic acid
CID 56631136
(3R)-3-methoxycarbonyl-6-phenylhexanoic acid
CID 67881908
(4S)-4-methyl-1-phenyldecan-3-one
CID 134925721
2-methyl-5-(4-phenylmethoxyphenyl)pentanoic acid
CID 175893431

Frequently Asked Questions

What is the IUPAC name of (3S)-1-dimethoxyphosphoryl-3-methyl-6-phenylhexan-2-one?
The IUPAC name of (3S)-1-dimethoxyphosphoryl-3-methyl-6-phenylhexan-2-one (CID 90054415) is (3S)-1-dimethoxyphosphoryl-3-methyl-6-phenylhexan-2-one.
What is the SMILES notation for (3S)-1-dimethoxyphosphoryl-3-methyl-6-phenylhexan-2-one?
The canonical SMILES for (3S)-1-dimethoxyphosphoryl-3-methyl-6-phenylhexan-2-one is COP(=O)(CC(=O)[C@@H](C)CCCc1ccccc1)OC.
What is the InChIKey of (3S)-1-dimethoxyphosphoryl-3-methyl-6-phenylhexan-2-one?
The InChIKey is QBZLNEZLTDIKCE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H23O4P/c1-13(15(16)12-20(17,18-2)19-3)8-7-11-14-9-5-4-6-10-14/h4-6,9-10,13H,7-8,11-12H2,1-3H3/t13-/m0/s1.
What are the key properties of (3S)-1-dimethoxyphosphoryl-3-methyl-6-phenylhexan-2-one?
(3S)-1-dimethoxyphosphoryl-3-methyl-6-phenylhexan-2-one has a molecular weight of 298.32 g/mol, XLogP of 3.70, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-dimethoxyphosphoryl-3-methyl-6-phenylhexan-2-one is sourced from PubChem (CID 90054415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).