disodium;(1,4-diethoxy-2,3-dihydroxy-1,4-dioxo-3-phosphonobutan-2-yl)phosphonic acid;hydride

C8H18Na2O12P2 — CID 175079860

IUPACdisodium;(1,4-diethoxy-2,3-dihydroxy-1,4-dioxo-3-phosphonobutan-2-yl)phosphonic acid;hydride
SMILESCCOC(=O)C(O)(C(O)(C(=O)OCC)P(=O)(O)O)P(=O)(O)O.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C8H16O12P2.2Na.2H/c1-3-19-5(9)7(11,21(13,14)15)8(12,22(16,17)18)6(10)20-4-2;;;;/h11-12H,3-4H2,1-2H3,(H2,13,14,15)(H2,16,17,18);;;;/q;2*+1;2*-1
InChIKeyKOVFSODECLKOMU-UHFFFAOYSA-N
MW414.15 g/mol
LogP-7.92
Rot. Bonds7

About disodium;(1,4-diethoxy-2,3-dihydroxy-1,4-dioxo-3-phosphonobutan-2-yl)phosphonic acid;hydride

disodium;(1,4-diethoxy-2,3-dihydroxy-1,4-dioxo-3-phosphonobutan-2-yl)phosphonic acid;hydride (PubChem CID 175079860) has the molecular formula C8H18Na2O12P2 and a molecular weight of 414.15 g/mol. Its IUPAC name is disodium;(1,4-diethoxy-2,3-dihydroxy-1,4-dioxo-3-phosphonobutan-2-yl)phosphonic acid;hydride.

Molecular Properties

Compound Namedisodium;(1,4-diethoxy-2,3-dihydroxy-1,4-dioxo-3-phosphonobutan-2-yl)phosphonic acid;hydride
PubChem CID175079860
Molecular FormulaC8H18Na2O12P2
Molecular Weight414.15 g/mol
Exact Mass414.01
IUPAC Namedisodium;(1,4-diethoxy-2,3-dihydroxy-1,4-dioxo-3-phosphonobutan-2-yl)phosphonic acid;hydride
SMILESCCOC(=O)C(O)(C(O)(C(=O)OCC)P(=O)(O)O)P(=O)(O)O.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C8H16O12P2.2Na.2H/c1-3-19-5(9)7(11,21(13,14)15)8(12,22(16,17)18)6(10)20-4-2;;;;/h11-12H,3-4H2,1-2H3,(H2,13,14,15)(H2,16,17,18);;;;/q;2*+1;2*-1
InChIKeyKOVFSODECLKOMU-UHFFFAOYSA-N
XLogP-7.92
TPSA208.12 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.15
LogP ≤ 5-7.92
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze disodium;(1,4-diethoxy-2,3-dihydroxy-1,4-dioxo-3-phosphonobutan-2-yl)phosphonic acid;hydride with MolForge

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Related Compounds

(1-ethoxy-3-ethyl-2-hydroxy-3-methyl-1-oxopentan-2-yl)phosphonic acid
CID 88616081
(1-ethoxy-2-methyl-1-oxobutan-2-yl)phosphonic acid
CID 22616007
(2-ethoxy-1,1-dimethoxy-2-oxoethyl)phosphonic acid
CID 87331725
diethyl 2,2,3,3-tetrahydroxybutanedioate
CID 11264895
ethyl 2,2-bis(sulfanyl)propanoate
CID 88516276
7-ethoxycarbonyltridecan-7-ylphosphonic acid
CID 87376243
(4-ethoxy-3,3-dimethyl-4-oxobutyl)phosphonic acid
CID 87358725
ethyl 2,2-dimethylpropanoate;hydrochloride
CID 141019550
ethyl 3,3,3-trifluoro-2,2-dihydroxypropanoate
CID 154013298
triethyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 6506
sodium;acetic acid;diethyl hydrogen phosphate;hydride
CID 175141912
ethyl (2R)-2-hydroxy-2-methyl-3-oxobutanoate
CID 101013682

Frequently Asked Questions

What is the IUPAC name of disodium;(1,4-diethoxy-2,3-dihydroxy-1,4-dioxo-3-phosphonobutan-2-yl)phosphonic acid;hydride?
The IUPAC name of disodium;(1,4-diethoxy-2,3-dihydroxy-1,4-dioxo-3-phosphonobutan-2-yl)phosphonic acid;hydride (CID 175079860) is disodium;(1,4-diethoxy-2,3-dihydroxy-1,4-dioxo-3-phosphonobutan-2-yl)phosphonic acid;hydride.
What is the SMILES notation for disodium;(1,4-diethoxy-2,3-dihydroxy-1,4-dioxo-3-phosphonobutan-2-yl)phosphonic acid;hydride?
The canonical SMILES for disodium;(1,4-diethoxy-2,3-dihydroxy-1,4-dioxo-3-phosphonobutan-2-yl)phosphonic acid;hydride is CCOC(=O)C(O)(C(O)(C(=O)OCC)P(=O)(O)O)P(=O)(O)O.[H-].[H-].[Na+].[Na+].
What is the InChIKey of disodium;(1,4-diethoxy-2,3-dihydroxy-1,4-dioxo-3-phosphonobutan-2-yl)phosphonic acid;hydride?
The InChIKey is KOVFSODECLKOMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O12P2.2Na.2H/c1-3-19-5(9)7(11,21(13,14)15)8(12,22(16,17)18)6(10)20-4-2;;;;/h11-12H,3-4H2,1-2H3,(H2,13,14,15)(H2,16,17,18);;;;/q;2*+1;2*-1.
What are the key properties of disodium;(1,4-diethoxy-2,3-dihydroxy-1,4-dioxo-3-phosphonobutan-2-yl)phosphonic acid;hydride?
disodium;(1,4-diethoxy-2,3-dihydroxy-1,4-dioxo-3-phosphonobutan-2-yl)phosphonic acid;hydride has a molecular weight of 414.15 g/mol, XLogP of -7.92, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(1,4-diethoxy-2,3-dihydroxy-1,4-dioxo-3-phosphonobutan-2-yl)phosphonic acid;hydride is sourced from PubChem (CID 175079860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).