bis[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] hydrogen phosphate

C12H15O14P — CID 54319109

IUPACbis[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] hydrogen phosphate
SMILESO=C1O[C@H]([C@@H](O)CO)C(OP(=O)(O)OC2C(=O)C(=O)O[C@@H]2[C@@H](O)CO)C1=O
InChIInChI=1S/C12H15O14P/c13-1-3(15)7-9(5(17)11(19)23-7)25-27(21,22)26-10-6(18)12(20)24-8(10)4(16)2-14/h3-4,7-10,13-16H,1-2H2,(H,21,22)/t3-,4-,7+,8+,9?,10?/m0/s1
InChIKeySQIXGZYAGBDLTC-SDVRZOACSA-N
MW414.21 g/mol
LogP-4.45
Rot. Bonds8

About bis[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] hydrogen phosphate

bis[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] hydrogen phosphate (PubChem CID 54319109) has the molecular formula C12H15O14P and a molecular weight of 414.21 g/mol. Its IUPAC name is bis[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] hydrogen phosphate.

Molecular Properties

Compound Namebis[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] hydrogen phosphate
PubChem CID54319109
Molecular FormulaC12H15O14P
Molecular Weight414.21 g/mol
Exact Mass414.02
IUPAC Namebis[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] hydrogen phosphate
SMILESO=C1O[C@H]([C@@H](O)CO)C(OP(=O)(O)OC2C(=O)C(=O)O[C@@H]2[C@@H](O)CO)C1=O
InChIInChI=1S/C12H15O14P/c13-1-3(15)7-9(5(17)11(19)23-7)25-27(21,22)26-10-6(18)12(20)24-8(10)4(16)2-14/h3-4,7-10,13-16H,1-2H2,(H,21,22)/t3-,4-,7+,8+,9?,10?/m0/s1
InChIKeySQIXGZYAGBDLTC-SDVRZOACSA-N
XLogP-4.45
TPSA223.42 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.21
LogP ≤ 5-4.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] 2,3-dihydroxypropyl hydrogen phosphate
CID 90972691
(5R)-5-[(1S)-1,2-dihydroxyethyl]-4-silyloxyoxolane-2,3-dione
CID 123360045
[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] propanoate
CID 54208151
[(2R)-2-[(1R)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] (2R,3R)-2,3,4-trihydroxybutanoate
CID 54419445
5-(1,2-dihydroxyethyl)-4-(3-ethoxy-2-hydroxypropoxy)oxolane-2,3-dione
CID 123865037
(5R)-5-[(1S)-1,2-dihydroxyethyl]-4-(2-hydroxy-3-prop-2-enoxypropoxy)oxolane-2,3-dione
CID 91363603
(5R)-5-[(1S)-1,2-dihydroxyethyl]-4-(3-ethenoxy-2-hydroxypropoxy)oxolane-2,3-dione
CID 91387421
(5R)-5-[(1S)-1,2-dihydroxyethyl]-4-(1,3-dihydroxy-3-methylpentoxy)oxolane-2,3-dione
CID 90799333
(5R)-5-[(1S)-1,2-dihydroxyethyl]-4-(3-dodecoxy-2-hydroxypropoxy)oxolane-2,3-dione
CID 91383268
bis[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl] hydrogen phosphate
CID 165356355
potassium (2R)-2-[(1S)-1,2-dihydroxyethyl]-5-oxo-4-phosphonooxy-2H-furan-3-olate
CID 141096159
sodium 2-(1,2-dihydroxyethyl)-5-oxo-3-phosphonooxy-2H-furan-4-olate
CID 101209518

Frequently Asked Questions

What is the IUPAC name of bis[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] hydrogen phosphate?
The IUPAC name of bis[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] hydrogen phosphate (CID 54319109) is bis[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] hydrogen phosphate.
What is the SMILES notation for bis[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] hydrogen phosphate?
The canonical SMILES for bis[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] hydrogen phosphate is O=C1O[C@H]([C@@H](O)CO)C(OP(=O)(O)OC2C(=O)C(=O)O[C@@H]2[C@@H](O)CO)C1=O.
What is the InChIKey of bis[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] hydrogen phosphate?
The InChIKey is SQIXGZYAGBDLTC-SDVRZOACSA-N. The full InChI is InChI=1S/C12H15O14P/c13-1-3(15)7-9(5(17)11(19)23-7)25-27(21,22)26-10-6(18)12(20)24-8(10)4(16)2-14/h3-4,7-10,13-16H,1-2H2,(H,21,22)/t3-,4-,7+,8+,9?,10?/m0/s1.
What are the key properties of bis[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] hydrogen phosphate?
bis[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] hydrogen phosphate has a molecular weight of 414.21 g/mol, XLogP of -4.45, 8 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] hydrogen phosphate is sourced from PubChem (CID 54319109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).