(3R)-3-[(S)-[ethoxy(phenyl)phosphoryl]-hydroxymethyl]oxan-4-one

C14H19O5P — CID 45113420

IUPAC(3R)-3-[(S)-[ethoxy(phenyl)phosphoryl]-hydroxymethyl]oxan-4-one
SMILESCCO[P@@](=O)(c1ccccc1)[C@H](O)[C@@H]1COCCC1=O
InChIInChI=1S/C14H19O5P/c1-2-19-20(17,11-6-4-3-5-7-11)14(16)12-10-18-9-8-13(12)15/h3-7,12,14,16H,2,8-10H2,1H3/t12-,14+,20+/m1/s1
InChIKeyIJCXZCOPNRQMFF-VQZRKKFQSA-N
MW298.27 g/mol
LogP1.55
Rot. Bonds5

About (3R)-3-[(S)-[ethoxy(phenyl)phosphoryl]-hydroxymethyl]oxan-4-one

(3R)-3-[(S)-[ethoxy(phenyl)phosphoryl]-hydroxymethyl]oxan-4-one (PubChem CID 45113420) has the molecular formula C14H19O5P and a molecular weight of 298.27 g/mol. Its IUPAC name is (3R)-3-[(S)-[ethoxy(phenyl)phosphoryl]-hydroxymethyl]oxan-4-one.

Molecular Properties

Compound Name(3R)-3-[(S)-[ethoxy(phenyl)phosphoryl]-hydroxymethyl]oxan-4-one
PubChem CID45113420
Molecular FormulaC14H19O5P
Molecular Weight298.27 g/mol
Exact Mass298.10
IUPAC Name(3R)-3-[(S)-[ethoxy(phenyl)phosphoryl]-hydroxymethyl]oxan-4-one
SMILESCCO[P@@](=O)(c1ccccc1)[C@H](O)[C@@H]1COCCC1=O
InChIInChI=1S/C14H19O5P/c1-2-19-20(17,11-6-4-3-5-7-11)14(16)12-10-18-9-8-13(12)15/h3-7,12,14,16H,2,8-10H2,1H3/t12-,14+,20+/m1/s1
InChIKeyIJCXZCOPNRQMFF-VQZRKKFQSA-N
XLogP1.55
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.27
LogP ≤ 51.55
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

2,2,2-trichloro-1-[ethoxy(phenyl)phosphoryl]ethanol
CID 46220815
[[(S)-diethoxyphosphoryl(fluoro)methyl]-ethoxyphosphoryl]benzene
CID 10449767
1-[ethoxy(phenyl)phosphoryl]ethylbenzene
CID 11778094
N-[[[benzamido-(2-oxocyclohexyl)methyl]-ethoxyphosphoryl]-(2-oxocyclohexyl)methyl]benzamide
CID 56993590
(R)-[ethoxy(phenyl)phosphoryl]-(4-fluorophenyl)methanol
CID 11860165
ethyl (2S)-2-(4-methoxyanilino)-2-[(3S)-4-oxooxan-3-yl]acetate
CID 16730295
(3S)-3-[(1R)-2-nitro-1-phenylethyl]oxan-4-one
CID 102515575
3-[(1S)-2-nitro-1-phenylethyl]oxan-4-one
CID 174227471
(2S)-2-[ethoxy(phenyl)phosphoryl]-1-phenylbutan-1-one
CID 11861697
[ethoxy-[[ethoxy(phenyl)phosphoryl]-[ethoxy(phenyl)phosphoryl]sulfanylmethyl]phosphoryl]benzene
CID 23280723
[[azido(diethoxyphosphoryl)methyl]-ethoxyphosphoryl]benzene
CID 21015356
[(R)-diethoxyphosphoryl(diphenylphosphoryl)methyl]benzene
CID 98516755

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(S)-[ethoxy(phenyl)phosphoryl]-hydroxymethyl]oxan-4-one?
The IUPAC name of (3R)-3-[(S)-[ethoxy(phenyl)phosphoryl]-hydroxymethyl]oxan-4-one (CID 45113420) is (3R)-3-[(S)-[ethoxy(phenyl)phosphoryl]-hydroxymethyl]oxan-4-one.
What is the SMILES notation for (3R)-3-[(S)-[ethoxy(phenyl)phosphoryl]-hydroxymethyl]oxan-4-one?
The canonical SMILES for (3R)-3-[(S)-[ethoxy(phenyl)phosphoryl]-hydroxymethyl]oxan-4-one is CCO[P@@](=O)(c1ccccc1)[C@H](O)[C@@H]1COCCC1=O.
What is the InChIKey of (3R)-3-[(S)-[ethoxy(phenyl)phosphoryl]-hydroxymethyl]oxan-4-one?
The InChIKey is IJCXZCOPNRQMFF-VQZRKKFQSA-N. The full InChI is InChI=1S/C14H19O5P/c1-2-19-20(17,11-6-4-3-5-7-11)14(16)12-10-18-9-8-13(12)15/h3-7,12,14,16H,2,8-10H2,1H3/t12-,14+,20+/m1/s1.
What are the key properties of (3R)-3-[(S)-[ethoxy(phenyl)phosphoryl]-hydroxymethyl]oxan-4-one?
(3R)-3-[(S)-[ethoxy(phenyl)phosphoryl]-hydroxymethyl]oxan-4-one has a molecular weight of 298.27 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(S)-[ethoxy(phenyl)phosphoryl]-hydroxymethyl]oxan-4-one is sourced from PubChem (CID 45113420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).