6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-methyl-2-propan-2-yloxyoxane-2-carboxylic acid

C13H24O7 — CID 59002765

IUPAC6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-methyl-2-propan-2-yloxyoxane-2-carboxylic acid
SMILES[2H]CC(O)C(O)C1OC(OC(C)C)(C(=O)O)CC(O)C1C
InChIInChI=1S/C13H24O7/c1-6(2)19-13(12(17)18)5-9(15)7(3)11(20-13)10(16)8(4)14/h6-11,14-16H,5H2,1-4H3,(H,17,18)/i4D
InChIKeyWOSVEJJBXVBGDG-QYKNYGDISA-N
MW293.33 g/mol
LogP-0.28
Rot. Bonds6

About 6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-methyl-2-propan-2-yloxyoxane-2-carboxylic acid

6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-methyl-2-propan-2-yloxyoxane-2-carboxylic acid (PubChem CID 59002765) has the molecular formula C13H24O7 and a molecular weight of 293.33 g/mol. Its IUPAC name is 6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-methyl-2-propan-2-yloxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-methyl-2-propan-2-yloxyoxane-2-carboxylic acid
PubChem CID59002765
Molecular FormulaC13H24O7
Molecular Weight293.33 g/mol
Exact Mass293.16
IUPAC Name6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-methyl-2-propan-2-yloxyoxane-2-carboxylic acid
SMILES[2H]CC(O)C(O)C1OC(OC(C)C)(C(=O)O)CC(O)C1C
InChIInChI=1S/C13H24O7/c1-6(2)19-13(12(17)18)5-9(15)7(3)11(20-13)10(16)8(4)14/h6-11,14-16H,5H2,1-4H3,(H,17,18)/i4D
InChIKeyWOSVEJJBXVBGDG-QYKNYGDISA-N
XLogP-0.28
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 5-0.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-methyl-2-propan-2-yloxyoxane-2-carboxylic acid with MolForge

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Related Compounds

6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-methyl-2-(3-methylbutoxy)oxane-2-carboxylic acid;methane
CID 162167278
4-hydroxy-6-(2-hydroxypentan-3-yl)-2-methoxy-5-methyloxane-2-carboxylic acid
CID 91135529
2-[2-[2-carboxy-5-(ethoxyamino)-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxy-3-[[2-carboxy-5-(ethoxyamino)-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxymethyl]-3,5-dimethyl-4-propan-2-ylhexoxy]-6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-methyloxane-2-carboxylic acid
CID 59859620
2-[1-[2-carboxy-5-(ethoxyamino)-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxy-3-[[2-carboxy-5-(ethoxyamino)-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxymethyl]-3,5-dimethyl-4-propan-2-ylhexan-2-yl]oxy-6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-methyloxane-2-carboxylic acid
CID 59859623
6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-(methylamino)-2-(4-methyl-3-propan-2-ylpentoxy)oxane-2-carboxylic acid
CID 59753273
(4S,5R,6R)-5-acetamido-4-hydroxy-2-propan-2-yloxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 175567334
[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [2-carboxy-6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-methyloxan-2-yl] phosphate
CID 59002766
4-hydroxy-5-(3-methyl-2-oxohexyl)-2-propan-2-yloxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 59672519
4-hydroxy-6-[(1R,2E)-1-hydroxy-2-propoxyiminoethyl]-2-methoxy-5-methyloxane-2-carboxylic acid
CID 170051192
6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-(methylamino)-2-(3-methyl-2-propan-2-ylbutyl)oxane-2-carboxylic acid
CID 59867267
(2R,4R,5R)-2-[(3-tert-butyltriazol-4-yl)methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 163412737
(4R,5R)-4-hydroxy-2,5-dimethyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 90347658

Frequently Asked Questions

What is the IUPAC name of 6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-methyl-2-propan-2-yloxyoxane-2-carboxylic acid?
The IUPAC name of 6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-methyl-2-propan-2-yloxyoxane-2-carboxylic acid (CID 59002765) is 6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-methyl-2-propan-2-yloxyoxane-2-carboxylic acid.
What is the SMILES notation for 6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-methyl-2-propan-2-yloxyoxane-2-carboxylic acid?
The canonical SMILES for 6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-methyl-2-propan-2-yloxyoxane-2-carboxylic acid is [2H]CC(O)C(O)C1OC(OC(C)C)(C(=O)O)CC(O)C1C.
What is the InChIKey of 6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-methyl-2-propan-2-yloxyoxane-2-carboxylic acid?
The InChIKey is WOSVEJJBXVBGDG-QYKNYGDISA-N. The full InChI is InChI=1S/C13H24O7/c1-6(2)19-13(12(17)18)5-9(15)7(3)11(20-13)10(16)8(4)14/h6-11,14-16H,5H2,1-4H3,(H,17,18)/i4D.
What are the key properties of 6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-methyl-2-propan-2-yloxyoxane-2-carboxylic acid?
6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-methyl-2-propan-2-yloxyoxane-2-carboxylic acid has a molecular weight of 293.33 g/mol, XLogP of -0.28, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-methyl-2-propan-2-yloxyoxane-2-carboxylic acid is sourced from PubChem (CID 59002765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).