2-[2-[3-[[4-(2,3-dihydroxypropoxymethyl)cyclohexyl]methoxy]-2-hydroxypropoxy]-2-oxoethyl]-2-hydroxybutanedioic acid

C20H34O12 — CID 59999876

IUPAC2-[2-[3-[[4-(2,3-dihydroxypropoxymethyl)cyclohexyl]methoxy]-2-hydroxypropoxy]-2-oxoethyl]-2-hydroxybutanedioic acid
SMILESO=C(O)CC(O)(CC(=O)OCC(O)COCC1CCC(COCC(O)CO)CC1)C(=O)O
InChIInChI=1S/C20H34O12/c21-7-15(22)10-30-8-13-1-3-14(4-2-13)9-31-11-16(23)12-32-18(26)6-20(29,19(27)28)5-17(24)25/h13-16,21-23,29H,1-12H2,(H,24,25)(H,27,28)
InChIKeyWPJXTWFYTSAXML-UHFFFAOYSA-N
MW466.48 g/mol
LogP-1.24
Rot. Bonds16

About 2-[2-[3-[[4-(2,3-dihydroxypropoxymethyl)cyclohexyl]methoxy]-2-hydroxypropoxy]-2-oxoethyl]-2-hydroxybutanedioic acid

2-[2-[3-[[4-(2,3-dihydroxypropoxymethyl)cyclohexyl]methoxy]-2-hydroxypropoxy]-2-oxoethyl]-2-hydroxybutanedioic acid (PubChem CID 59999876) has the molecular formula C20H34O12 and a molecular weight of 466.48 g/mol. Its IUPAC name is 2-[2-[3-[[4-(2,3-dihydroxypropoxymethyl)cyclohexyl]methoxy]-2-hydroxypropoxy]-2-oxoethyl]-2-hydroxybutanedioic acid.

Molecular Properties

Compound Name2-[2-[3-[[4-(2,3-dihydroxypropoxymethyl)cyclohexyl]methoxy]-2-hydroxypropoxy]-2-oxoethyl]-2-hydroxybutanedioic acid
PubChem CID59999876
Molecular FormulaC20H34O12
Molecular Weight466.48 g/mol
Exact Mass466.21
IUPAC Name2-[2-[3-[[4-(2,3-dihydroxypropoxymethyl)cyclohexyl]methoxy]-2-hydroxypropoxy]-2-oxoethyl]-2-hydroxybutanedioic acid
SMILESO=C(O)CC(O)(CC(=O)OCC(O)COCC1CCC(COCC(O)CO)CC1)C(=O)O
InChIInChI=1S/C20H34O12/c21-7-15(22)10-30-8-13-1-3-14(4-2-13)9-31-11-16(23)12-32-18(26)6-20(29,19(27)28)5-17(24)25/h13-16,21-23,29H,1-12H2,(H,24,25)(H,27,28)
InChIKeyWPJXTWFYTSAXML-UHFFFAOYSA-N
XLogP-1.24
TPSA200.28 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.48
LogP ≤ 5-1.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze 2-[2-[3-[[4-(2,3-dihydroxypropoxymethyl)cyclohexyl]methoxy]-2-hydroxypropoxy]-2-oxoethyl]-2-hydroxybutanedioic acid with MolForge

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Related Compounds

2-hydroxy-2-[2-oxo-2-(2,3,4,5,6-pentahydroxyhexoxy)ethyl]butanedioic acid
CID 19758673
2-hydroxy-2-[2-oxo-2-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]ethyl]butanedioic acid
CID 54495238
2,3-dihydroxypropyl 2-hydroxypropanoate;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 175806605
2-[2-(2,3-dihydroxypropoxy)-2-oxoethyl]-2-hydroxy-4-octadecanoyloxy-4-oxobutanoic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 174625031
2-[2-(3-hexadecanoyloxy-2-hydroxypropoxy)-2-oxoethyl]-2-hydroxybutanedioic acid
CID 58501610
azane;2-hydroxypropane-1,2,3-tricarboxylic acid;propane-1,2,3-triol;hydrofluoride
CID 174525270
acetic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;propane-1,2,3-triol
CID 174618954
ethanol;2-hydroxypropane-1,2,3-tricarboxylic acid;propane-1,2,3-triol
CID 159368405
azane;2-hydroxy-2-[2-(2-hydroxyethoxy)-2-oxoethyl]butanedioic acid
CID 175234551
2-hydroxy-2-[2-oxo-2-[(2S,3R,4S,5R)-1,2,4,5,6-pentahydroxyhexan-3-yl]oxyethyl]butanedioic acid
CID 88815200
2-[2-[4-(3,4-dicarboxy-3-hydroxybutanoyl)oxybutoxy]-2-oxoethyl]-2-hydroxybutanedioic acid
CID 87105264
2-[2-[(2R,3S,4R,5R)-5-amino-2,3,4-trihydroxy-6-oxohexoxy]-2-oxoethyl]-2-hydroxybutanedioic acid
CID 87290153

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[[4-(2,3-dihydroxypropoxymethyl)cyclohexyl]methoxy]-2-hydroxypropoxy]-2-oxoethyl]-2-hydroxybutanedioic acid?
The IUPAC name of 2-[2-[3-[[4-(2,3-dihydroxypropoxymethyl)cyclohexyl]methoxy]-2-hydroxypropoxy]-2-oxoethyl]-2-hydroxybutanedioic acid (CID 59999876) is 2-[2-[3-[[4-(2,3-dihydroxypropoxymethyl)cyclohexyl]methoxy]-2-hydroxypropoxy]-2-oxoethyl]-2-hydroxybutanedioic acid.
What is the SMILES notation for 2-[2-[3-[[4-(2,3-dihydroxypropoxymethyl)cyclohexyl]methoxy]-2-hydroxypropoxy]-2-oxoethyl]-2-hydroxybutanedioic acid?
The canonical SMILES for 2-[2-[3-[[4-(2,3-dihydroxypropoxymethyl)cyclohexyl]methoxy]-2-hydroxypropoxy]-2-oxoethyl]-2-hydroxybutanedioic acid is O=C(O)CC(O)(CC(=O)OCC(O)COCC1CCC(COCC(O)CO)CC1)C(=O)O.
What is the InChIKey of 2-[2-[3-[[4-(2,3-dihydroxypropoxymethyl)cyclohexyl]methoxy]-2-hydroxypropoxy]-2-oxoethyl]-2-hydroxybutanedioic acid?
The InChIKey is WPJXTWFYTSAXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O12/c21-7-15(22)10-30-8-13-1-3-14(4-2-13)9-31-11-16(23)12-32-18(26)6-20(29,19(27)28)5-17(24)25/h13-16,21-23,29H,1-12H2,(H,24,25)(H,27,28).
What are the key properties of 2-[2-[3-[[4-(2,3-dihydroxypropoxymethyl)cyclohexyl]methoxy]-2-hydroxypropoxy]-2-oxoethyl]-2-hydroxybutanedioic acid?
2-[2-[3-[[4-(2,3-dihydroxypropoxymethyl)cyclohexyl]methoxy]-2-hydroxypropoxy]-2-oxoethyl]-2-hydroxybutanedioic acid has a molecular weight of 466.48 g/mol, XLogP of -1.24, 16 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[[4-(2,3-dihydroxypropoxymethyl)cyclohexyl]methoxy]-2-hydroxypropoxy]-2-oxoethyl]-2-hydroxybutanedioic acid is sourced from PubChem (CID 59999876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).