6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-methyl-2-(3-methylbutan-2-yloxy)oxane-2-carboxylic acid

C30H56O14 — CID 158313096

IUPAC6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-methyl-2-(3-methylbutan-2-yloxy)oxane-2-carboxylic acid
SMILES[2H]CC(O)C(O)C1OC(OC(C)C(C)C)(C(=O)O)CC(O)C1C.[2H]CC(O)C(O)C1OC(OC(C)C(C)C)(C(=O)O)CC(O)C1C
InChIInChI=1S/2C15H28O7/c2*1-7(2)10(5)21-15(14(19)20)6-11(17)8(3)13(22-15)12(18)9(4)16/h2*7-13,16-18H,6H2,1-5H3,(H,19,20)/i2*4D
InChIKeyGNXLOROCODLFGC-GOIHSFRWSA-N
MW642.78 g/mol
LogP0.71
Rot. Bonds14

About 6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-methyl-2-(3-methylbutan-2-yloxy)oxane-2-carboxylic acid

6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-methyl-2-(3-methylbutan-2-yloxy)oxane-2-carboxylic acid (PubChem CID 158313096) has the molecular formula C30H56O14 and a molecular weight of 642.78 g/mol. Its IUPAC name is 6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-methyl-2-(3-methylbutan-2-yloxy)oxane-2-carboxylic acid.

Molecular Properties

Compound Name6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-methyl-2-(3-methylbutan-2-yloxy)oxane-2-carboxylic acid
PubChem CID158313096
Molecular FormulaC30H56O14
Molecular Weight642.78 g/mol
Exact Mass642.38
IUPAC Name6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-methyl-2-(3-methylbutan-2-yloxy)oxane-2-carboxylic acid
SMILES[2H]CC(O)C(O)C1OC(OC(C)C(C)C)(C(=O)O)CC(O)C1C.[2H]CC(O)C(O)C1OC(OC(C)C(C)C)(C(=O)O)CC(O)C1C
InChIInChI=1S/2C15H28O7/c2*1-7(2)10(5)21-15(14(19)20)6-11(17)8(3)13(22-15)12(18)9(4)16/h2*7-13,16-18H,6H2,1-5H3,(H,19,20)/i2*4D
InChIKeyGNXLOROCODLFGC-GOIHSFRWSA-N
XLogP0.71
TPSA232.90 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500642.78
LogP ≤ 50.71
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-methyl-2-(3-methylbutan-2-yloxy)oxane-2-carboxylic acid?
The IUPAC name of 6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-methyl-2-(3-methylbutan-2-yloxy)oxane-2-carboxylic acid (CID 158313096) is 6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-methyl-2-(3-methylbutan-2-yloxy)oxane-2-carboxylic acid.
What is the SMILES notation for 6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-methyl-2-(3-methylbutan-2-yloxy)oxane-2-carboxylic acid?
The canonical SMILES for 6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-methyl-2-(3-methylbutan-2-yloxy)oxane-2-carboxylic acid is [2H]CC(O)C(O)C1OC(OC(C)C(C)C)(C(=O)O)CC(O)C1C.[2H]CC(O)C(O)C1OC(OC(C)C(C)C)(C(=O)O)CC(O)C1C.
What is the InChIKey of 6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-methyl-2-(3-methylbutan-2-yloxy)oxane-2-carboxylic acid?
The InChIKey is GNXLOROCODLFGC-GOIHSFRWSA-N. The full InChI is InChI=1S/2C15H28O7/c2*1-7(2)10(5)21-15(14(19)20)6-11(17)8(3)13(22-15)12(18)9(4)16/h2*7-13,16-18H,6H2,1-5H3,(H,19,20)/i2*4D.
What are the key properties of 6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-methyl-2-(3-methylbutan-2-yloxy)oxane-2-carboxylic acid?
6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-methyl-2-(3-methylbutan-2-yloxy)oxane-2-carboxylic acid has a molecular weight of 642.78 g/mol, XLogP of 0.71, 14 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-methyl-2-(3-methylbutan-2-yloxy)oxane-2-carboxylic acid is sourced from PubChem (CID 158313096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).