bis(3-(hydroperoxymethyl)-3-hydroxyoxolane-2,5-dione);2-hydroxy-4-oxo-2-(2-oxopropyl)pentanoic acid;bis(2-hydroxy-2-(2-oxopropyl)butanedioic acid);bis(3-hydroxy-3-(2-oxopropyl)oxolane-2,5-dione);2-hydroxypropane-1,2,3-tricarboxylic acid;methanol;dihydrate

C54H80O50 — CID 161353132

IUPACbis(3-(hydroperoxymethyl)-3-hydroxyoxolane-2,5-dione);2-hydroxy-4-oxo-2-(2-oxopropyl)pentanoic acid;bis(2-hydroxy-2-(2-oxopropyl)butanedioic acid);bis(3-hydroxy-3-(2-oxopropyl)oxolane-2,5-dione);2-hydroxypropane-1,2,3-tricarboxylic acid;methanol;dihydrate
SMILESCC(=O)CC(O)(CC(=O)O)C(=O)O.CC(=O)CC(O)(CC(=O)O)C(=O)O.CC(=O)CC(O)(CC(C)=O)C(=O)O.CC(=O)CC1(O)CC(=O)OC1=O.CC(=O)CC1(O)CC(=O)OC1=O.CO.CO.O.O.O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C1CC(O)(COO)C(=O)O1.O=C1CC(O)(COO)C(=O)O1
InChIInChI=1S/C8H12O5.2C7H10O6.2C7H8O5.C6H8O7.2C5H6O6.2CH4O.2H2O/c1-5(9)3-8(13,7(11)12)4-6(2)10;2*1-4(8)2-7(13,6(11)12)3-5(9)10;2*1-4(8)2-7(11)3-5(9)12-6(7)10;7-3(8)1-6(13,5(11)12)2-4(9)10;2*6-3-1-5(8,2-10-9)4(7)11-3;2*1-2;;/h13H,3-4H2,1-2H3,(H,11,12);2*13H,2-3H2,1H3,(H,9,10)(H,11,12);2*11H,2-3H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);2*8-9H,1-2H2;2*2H,1H3;2*1H2
InChIKeyRRDVWEDQWXBQJO-UHFFFAOYSA-N
MW1529.18 g/mol
LogP-9.71
Rot. Bonds28

About bis(3-(hydroperoxymethyl)-3-hydroxyoxolane-2,5-dione);2-hydroxy-4-oxo-2-(2-oxopropyl)pentanoic acid;bis(2-hydroxy-2-(2-oxopropyl)butanedioic acid);bis(3-hydroxy-3-(2-oxopropyl)oxolane-2,5-dione);2-hydroxypropane-1,2,3-tricarboxylic acid;methanol;dihydrate

bis(3-(hydroperoxymethyl)-3-hydroxyoxolane-2,5-dione);2-hydroxy-4-oxo-2-(2-oxopropyl)pentanoic acid;bis(2-hydroxy-2-(2-oxopropyl)butanedioic acid);bis(3-hydroxy-3-(2-oxopropyl)oxolane-2,5-dione);2-hydroxypropane-1,2,3-tricarboxylic acid;methanol;dihydrate (PubChem CID 161353132) has the molecular formula C54H80O50 and a molecular weight of 1529.18 g/mol. Its IUPAC name is bis(3-(hydroperoxymethyl)-3-hydroxyoxolane-2,5-dione);2-hydroxy-4-oxo-2-(2-oxopropyl)pentanoic acid;bis(2-hydroxy-2-(2-oxopropyl)butanedioic acid);bis(3-hydroxy-3-(2-oxopropyl)oxolane-2,5-dione);2-hydroxypropane-1,2,3-tricarboxylic acid;methanol;dihydrate.

Molecular Properties

Compound Namebis(3-(hydroperoxymethyl)-3-hydroxyoxolane-2,5-dione);2-hydroxy-4-oxo-2-(2-oxopropyl)pentanoic acid;bis(2-hydroxy-2-(2-oxopropyl)butanedioic acid);bis(3-hydroxy-3-(2-oxopropyl)oxolane-2,5-dione);2-hydroxypropane-1,2,3-tricarboxylic acid;methanol;dihydrate
PubChem CID161353132
Molecular FormulaC54H80O50
Molecular Weight1529.18 g/mol
Exact Mass1528.37
IUPAC Namebis(3-(hydroperoxymethyl)-3-hydroxyoxolane-2,5-dione);2-hydroxy-4-oxo-2-(2-oxopropyl)pentanoic acid;bis(2-hydroxy-2-(2-oxopropyl)butanedioic acid);bis(3-hydroxy-3-(2-oxopropyl)oxolane-2,5-dione);2-hydroxypropane-1,2,3-tricarboxylic acid;methanol;dihydrate
SMILESCC(=O)CC(O)(CC(=O)O)C(=O)O.CC(=O)CC(O)(CC(=O)O)C(=O)O.CC(=O)CC(O)(CC(C)=O)C(=O)O.CC(=O)CC1(O)CC(=O)OC1=O.CC(=O)CC1(O)CC(=O)OC1=O.CO.CO.O.O.O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C1CC(O)(COO)C(=O)O1.O=C1CC(O)(COO)C(=O)O1
InChIInChI=1S/C8H12O5.2C7H10O6.2C7H8O5.C6H8O7.2C5H6O6.2CH4O.2H2O/c1-5(9)3-8(13,7(11)12)4-6(2)10;2*1-4(8)2-7(13,6(11)12)3-5(9)10;2*1-4(8)2-7(11)3-5(9)12-6(7)10;7-3(8)1-6(13,5(11)12)2-4(9)10;2*6-3-1-5(8,2-10-9)4(7)11-3;2*1-2;;/h13H,3-4H2,1-2H3,(H,11,12);2*13H,2-3H2,1H3,(H,9,10)(H,11,12);2*11H,2-3H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);2*8-9H,1-2H2;2*2H,1H3;2*1H2
InChIKeyRRDVWEDQWXBQJO-UHFFFAOYSA-N
XLogP-9.71
TPSA898.52 Ų
H-Bond Donors20
H-Bond Acceptors40
Rotatable Bonds28
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001529.18
LogP ≤ 5-9.71
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze bis(3-(hydroperoxymethyl)-3-hydroxyoxolane-2,5-dione);2-hydroxy-4-oxo-2-(2-oxopropyl)pentanoic acid;bis(2-hydroxy-2-(2-oxopropyl)butanedioic acid);bis(3-hydroxy-3-(2-oxopropyl)oxolane-2,5-dione);2-hydroxypropane-1,2,3-tricarboxylic acid;methanol;dihydrate with MolForge

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Related Compounds

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2-[9-(carboxymethyl)-3,9-dihydroxy-2,5,7,10-tetraoxo-1,6-dioxecan-3-yl]acetic acid;3-ethyl-3-hydroxyoxolane-2,5-dione;(1-hydroxy-3,5-dioxocyclohexyl) formate
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CID 155387795
bis(2-hydroxypropane-1,2,3-tricarboxylic acid);zinc;trihydrate
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CID 131842539
CID 158985264
CID 158985264
azane;2-hydroxypropane-1,2,3-tricarboxylic acid;trihydrate
CID 175162796

Frequently Asked Questions

What is the IUPAC name of bis(3-(hydroperoxymethyl)-3-hydroxyoxolane-2,5-dione);2-hydroxy-4-oxo-2-(2-oxopropyl)pentanoic acid;bis(2-hydroxy-2-(2-oxopropyl)butanedioic acid);bis(3-hydroxy-3-(2-oxopropyl)oxolane-2,5-dione);2-hydroxypropane-1,2,3-tricarboxylic acid;methanol;dihydrate?
The IUPAC name of bis(3-(hydroperoxymethyl)-3-hydroxyoxolane-2,5-dione);2-hydroxy-4-oxo-2-(2-oxopropyl)pentanoic acid;bis(2-hydroxy-2-(2-oxopropyl)butanedioic acid);bis(3-hydroxy-3-(2-oxopropyl)oxolane-2,5-dione);2-hydroxypropane-1,2,3-tricarboxylic acid;methanol;dihydrate (CID 161353132) is bis(3-(hydroperoxymethyl)-3-hydroxyoxolane-2,5-dione);2-hydroxy-4-oxo-2-(2-oxopropyl)pentanoic acid;bis(2-hydroxy-2-(2-oxopropyl)butanedioic acid);bis(3-hydroxy-3-(2-oxopropyl)oxolane-2,5-dione);2-hydroxypropane-1,2,3-tricarboxylic acid;methanol;dihydrate.
What is the SMILES notation for bis(3-(hydroperoxymethyl)-3-hydroxyoxolane-2,5-dione);2-hydroxy-4-oxo-2-(2-oxopropyl)pentanoic acid;bis(2-hydroxy-2-(2-oxopropyl)butanedioic acid);bis(3-hydroxy-3-(2-oxopropyl)oxolane-2,5-dione);2-hydroxypropane-1,2,3-tricarboxylic acid;methanol;dihydrate?
The canonical SMILES for bis(3-(hydroperoxymethyl)-3-hydroxyoxolane-2,5-dione);2-hydroxy-4-oxo-2-(2-oxopropyl)pentanoic acid;bis(2-hydroxy-2-(2-oxopropyl)butanedioic acid);bis(3-hydroxy-3-(2-oxopropyl)oxolane-2,5-dione);2-hydroxypropane-1,2,3-tricarboxylic acid;methanol;dihydrate is CC(=O)CC(O)(CC(=O)O)C(=O)O.CC(=O)CC(O)(CC(=O)O)C(=O)O.CC(=O)CC(O)(CC(C)=O)C(=O)O.CC(=O)CC1(O)CC(=O)OC1=O.CC(=O)CC1(O)CC(=O)OC1=O.CO.CO.O.O.O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C1CC(O)(COO)C(=O)O1.O=C1CC(O)(COO)C(=O)O1.
What is the InChIKey of bis(3-(hydroperoxymethyl)-3-hydroxyoxolane-2,5-dione);2-hydroxy-4-oxo-2-(2-oxopropyl)pentanoic acid;bis(2-hydroxy-2-(2-oxopropyl)butanedioic acid);bis(3-hydroxy-3-(2-oxopropyl)oxolane-2,5-dione);2-hydroxypropane-1,2,3-tricarboxylic acid;methanol;dihydrate?
The InChIKey is RRDVWEDQWXBQJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O5.2C7H10O6.2C7H8O5.C6H8O7.2C5H6O6.2CH4O.2H2O/c1-5(9)3-8(13,7(11)12)4-6(2)10;2*1-4(8)2-7(13,6(11)12)3-5(9)10;2*1-4(8)2-7(11)3-5(9)12-6(7)10;7-3(8)1-6(13,5(11)12)2-4(9)10;2*6-3-1-5(8,2-10-9)4(7)11-3;2*1-2;;/h13H,3-4H2,1-2H3,(H,11,12);2*13H,2-3H2,1H3,(H,9,10)(H,11,12);2*11H,2-3H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);2*8-9H,1-2H2;2*2H,1H3;2*1H2.
What are the key properties of bis(3-(hydroperoxymethyl)-3-hydroxyoxolane-2,5-dione);2-hydroxy-4-oxo-2-(2-oxopropyl)pentanoic acid;bis(2-hydroxy-2-(2-oxopropyl)butanedioic acid);bis(3-hydroxy-3-(2-oxopropyl)oxolane-2,5-dione);2-hydroxypropane-1,2,3-tricarboxylic acid;methanol;dihydrate?
bis(3-(hydroperoxymethyl)-3-hydroxyoxolane-2,5-dione);2-hydroxy-4-oxo-2-(2-oxopropyl)pentanoic acid;bis(2-hydroxy-2-(2-oxopropyl)butanedioic acid);bis(3-hydroxy-3-(2-oxopropyl)oxolane-2,5-dione);2-hydroxypropane-1,2,3-tricarboxylic acid;methanol;dihydrate has a molecular weight of 1529.18 g/mol, XLogP of -9.71, 28 rotatable bonds, 20 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-(hydroperoxymethyl)-3-hydroxyoxolane-2,5-dione);2-hydroxy-4-oxo-2-(2-oxopropyl)pentanoic acid;bis(2-hydroxy-2-(2-oxopropyl)butanedioic acid);bis(3-hydroxy-3-(2-oxopropyl)oxolane-2,5-dione);2-hydroxypropane-1,2,3-tricarboxylic acid;methanol;dihydrate is sourced from PubChem (CID 161353132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).