(3S)-1-diethoxyphosphoryl-3-hydroxybutan-2-one

C8H17O5P — CID 11481490

IUPAC(3S)-1-diethoxyphosphoryl-3-hydroxybutan-2-one
SMILESCCOP(=O)(CC(=O)[C@H](C)O)OCC
InChIInChI=1S/C8H17O5P/c1-4-12-14(11,13-5-2)6-8(10)7(3)9/h7,9H,4-6H2,1-3H3/t7-/m0/s1
InChIKeyBVDPGUFSHBXHAA-ZETCQYMHSA-N
MW224.19 g/mol
LogP1.20
Rot. Bonds7

About (3S)-1-diethoxyphosphoryl-3-hydroxybutan-2-one

(3S)-1-diethoxyphosphoryl-3-hydroxybutan-2-one (PubChem CID 11481490) has the molecular formula C8H17O5P and a molecular weight of 224.19 g/mol. Its IUPAC name is (3S)-1-diethoxyphosphoryl-3-hydroxybutan-2-one.

Molecular Properties

Compound Name(3S)-1-diethoxyphosphoryl-3-hydroxybutan-2-one
PubChem CID11481490
Molecular FormulaC8H17O5P
Molecular Weight224.19 g/mol
Exact Mass224.08
IUPAC Name(3S)-1-diethoxyphosphoryl-3-hydroxybutan-2-one
SMILESCCOP(=O)(CC(=O)[C@H](C)O)OCC
InChIInChI=1S/C8H17O5P/c1-4-12-14(11,13-5-2)6-8(10)7(3)9/h7,9H,4-6H2,1-3H3/t7-/m0/s1
InChIKeyBVDPGUFSHBXHAA-ZETCQYMHSA-N
XLogP1.20
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.19
LogP ≤ 51.20
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-diethoxyphosphoryl-N,N-diethylacetamide
CID 13124144
ethyl 2-diethoxyphosphorylacetate
CID 10911236
1-ethoxyethyl 2-diethoxyphosphorylacetate
CID 88781181
1-diethoxyphosphoryl-2-methylhexan-3-one
CID 102517831
1-diethoxyphosphoryl-3-ethoxypropan-2-one
CID 23262182
1-[ethoxy(propan-2-yl)phosphoryl]-3-methylbutan-2-one
CID 168722205
2-methylpropanamide;triethyl phosphate
CID 155316510
2-diethoxyphosphorylacetyl azide
CID 59835448
2-[ethoxy-[2-[ethoxy-[2-(2-hydroxypropanoyloxy)ethoxy]phosphoryl]oxyethoxy]phosphoryl]oxyethyl 2-hydroxypropanoate
CID 118098442
2-diethoxyphosphoryl-N-(2,2-dimethylpropyl)acetamide
CID 21027139
2-diethoxyphosphoryl-1-pyrrol-1-ylethanone
CID 89488126
1-[ethoxy(methoxymethyl)phosphoryl]oxyethane
CID 11658394

Frequently Asked Questions

What is the IUPAC name of (3S)-1-diethoxyphosphoryl-3-hydroxybutan-2-one?
The IUPAC name of (3S)-1-diethoxyphosphoryl-3-hydroxybutan-2-one (CID 11481490) is (3S)-1-diethoxyphosphoryl-3-hydroxybutan-2-one.
What is the SMILES notation for (3S)-1-diethoxyphosphoryl-3-hydroxybutan-2-one?
The canonical SMILES for (3S)-1-diethoxyphosphoryl-3-hydroxybutan-2-one is CCOP(=O)(CC(=O)[C@H](C)O)OCC.
What is the InChIKey of (3S)-1-diethoxyphosphoryl-3-hydroxybutan-2-one?
The InChIKey is BVDPGUFSHBXHAA-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H17O5P/c1-4-12-14(11,13-5-2)6-8(10)7(3)9/h7,9H,4-6H2,1-3H3/t7-/m0/s1.
What are the key properties of (3S)-1-diethoxyphosphoryl-3-hydroxybutan-2-one?
(3S)-1-diethoxyphosphoryl-3-hydroxybutan-2-one has a molecular weight of 224.19 g/mol, XLogP of 1.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-diethoxyphosphoryl-3-hydroxybutan-2-one is sourced from PubChem (CID 11481490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).