(2,2-dihydroxyoxathian-4-yl) 2-diethoxyphosphorylacetate

C10H21O8PS — CID 90003405

IUPAC(2,2-dihydroxyoxathian-4-yl) 2-diethoxyphosphorylacetate
SMILESCCOP(=O)(CC(=O)OC1CCOS(O)(O)C1)OCC
InChIInChI=1S/C10H21O8PS/c1-3-15-19(12,16-4-2)7-10(11)18-9-5-6-17-20(13,14)8-9/h9,13-14H,3-8H2,1-2H3
InChIKeyBCNZUYAYYJDHLG-UHFFFAOYSA-N
MW332.31 g/mol
LogP2.25
Rot. Bonds7

About (2,2-dihydroxyoxathian-4-yl) 2-diethoxyphosphorylacetate

(2,2-dihydroxyoxathian-4-yl) 2-diethoxyphosphorylacetate (PubChem CID 90003405) has the molecular formula C10H21O8PS and a molecular weight of 332.31 g/mol. Its IUPAC name is (2,2-dihydroxyoxathian-4-yl) 2-diethoxyphosphorylacetate.

Molecular Properties

Compound Name(2,2-dihydroxyoxathian-4-yl) 2-diethoxyphosphorylacetate
PubChem CID90003405
Molecular FormulaC10H21O8PS
Molecular Weight332.31 g/mol
Exact Mass332.07
IUPAC Name(2,2-dihydroxyoxathian-4-yl) 2-diethoxyphosphorylacetate
SMILESCCOP(=O)(CC(=O)OC1CCOS(O)(O)C1)OCC
InChIInChI=1S/C10H21O8PS/c1-3-15-19(12,16-4-2)7-10(11)18-9-5-6-17-20(13,14)8-9/h9,13-14H,3-8H2,1-2H3
InChIKeyBCNZUYAYYJDHLG-UHFFFAOYSA-N
XLogP2.25
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2,2-dioxooxathian-4-yl) 2-diethoxyphosphorylacetate
CID 90003404
ethyl 2-diethoxyphosphorylacetate
CID 10911236
(2,2-dihydroxyoxathian-4-yl) (4-methylphenyl) carbonate
CID 90004266
(2,2-dihydroxyoxathian-4-yl) formate
CID 90003084
[(1R,5S)-5-hydroxy-5-methyl-4-oxocyclohex-2-en-1-yl] 2-diethoxyphosphorylacetate
CID 24814601
decyl 2-diethoxyphosphorylacetate
CID 87375988
2-diethoxyphosphoryl-N-[(1S,3R)-3-[(2-diethoxyphosphorylacetyl)amino]cyclopentyl]acetamide
CID 71511611
dodecyl 2-[dodecoxy(ethoxy)phosphoryl]acetate
CID 87327786
N-cyclohexyl-2-diethoxyphosphorylacetamide
CID 88915385
1-ethoxyethyl 2-diethoxyphosphorylacetate
CID 88781181
2-diethoxyphosphoryl-N-(4-hydroxycyclohexyl)acetamide
CID 86592927
1-(4-amino-1-bicyclo[2.2.2]octanyl)-2-diethoxyphosphorylethanone
CID 129130905

Frequently Asked Questions

What is the IUPAC name of (2,2-dihydroxyoxathian-4-yl) 2-diethoxyphosphorylacetate?
The IUPAC name of (2,2-dihydroxyoxathian-4-yl) 2-diethoxyphosphorylacetate (CID 90003405) is (2,2-dihydroxyoxathian-4-yl) 2-diethoxyphosphorylacetate.
What is the SMILES notation for (2,2-dihydroxyoxathian-4-yl) 2-diethoxyphosphorylacetate?
The canonical SMILES for (2,2-dihydroxyoxathian-4-yl) 2-diethoxyphosphorylacetate is CCOP(=O)(CC(=O)OC1CCOS(O)(O)C1)OCC.
What is the InChIKey of (2,2-dihydroxyoxathian-4-yl) 2-diethoxyphosphorylacetate?
The InChIKey is BCNZUYAYYJDHLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21O8PS/c1-3-15-19(12,16-4-2)7-10(11)18-9-5-6-17-20(13,14)8-9/h9,13-14H,3-8H2,1-2H3.
What are the key properties of (2,2-dihydroxyoxathian-4-yl) 2-diethoxyphosphorylacetate?
(2,2-dihydroxyoxathian-4-yl) 2-diethoxyphosphorylacetate has a molecular weight of 332.31 g/mol, XLogP of 2.25, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dihydroxyoxathian-4-yl) 2-diethoxyphosphorylacetate is sourced from PubChem (CID 90003405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).