6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-methyl-2-(3-methylbutoxy)oxane-2-carboxylic acid;methane

C16H32O7 — CID 162167278

IUPAC6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-methyl-2-(3-methylbutoxy)oxane-2-carboxylic acid;methane
SMILESC.[2H]CC(O)C(O)C1OC(OCCC(C)C)(C(=O)O)CC(O)C1C
InChIInChI=1S/C15H28O7.CH4/c1-8(2)5-6-21-15(14(19)20)7-11(17)9(3)13(22-15)12(18)10(4)16;/h8-13,16-18H,5-7H2,1-4H3,(H,19,20);1H4/i4D;
InChIKeyZNHLHVGOEOZUAY-BCVNIXSYSA-N
MW337.43 g/mol
LogP0.99
Rot. Bonds8

About 6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-methyl-2-(3-methylbutoxy)oxane-2-carboxylic acid;methane

6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-methyl-2-(3-methylbutoxy)oxane-2-carboxylic acid;methane (PubChem CID 162167278) has the molecular formula C16H32O7 and a molecular weight of 337.43 g/mol. Its IUPAC name is 6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-methyl-2-(3-methylbutoxy)oxane-2-carboxylic acid;methane.

Molecular Properties

Compound Name6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-methyl-2-(3-methylbutoxy)oxane-2-carboxylic acid;methane
PubChem CID162167278
Molecular FormulaC16H32O7
Molecular Weight337.43 g/mol
Exact Mass337.22
IUPAC Name6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-methyl-2-(3-methylbutoxy)oxane-2-carboxylic acid;methane
SMILESC.[2H]CC(O)C(O)C1OC(OCCC(C)C)(C(=O)O)CC(O)C1C
InChIInChI=1S/C15H28O7.CH4/c1-8(2)5-6-21-15(14(19)20)7-11(17)9(3)13(22-15)12(18)10(4)16;/h8-13,16-18H,5-7H2,1-4H3,(H,19,20);1H4/i4D;
InChIKeyZNHLHVGOEOZUAY-BCVNIXSYSA-N
XLogP0.99
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.43
LogP ≤ 50.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-methyl-2-propan-2-yloxyoxane-2-carboxylic acid
CID 59002765
6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-(methylamino)-2-(4-methyl-3-propan-2-ylpentoxy)oxane-2-carboxylic acid
CID 59753273
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
2-[4-[1,5-bis[[2-carboxy-5-(ethoxyamino)-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxy]pentan-3-yl]-3-[2-[2-carboxy-5-(ethoxyamino)-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxyethyl]-6,8-dimethyl-7-propan-2-ylnonoxy]-6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-(methylamino)oxane-2-carboxylic acid
CID 59753264
2-[3-[2-[5-acetamido-2-carboxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxyethyl]-4-[1,5-bis[[5-acetamido-2-carboxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxy]pentan-3-yl]-6,8-dimethyl-7-propan-2-ylnonoxy]-6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-(methylamino)oxane-2-carboxylic acid
CID 59753294
(2R,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxy-2-propoxyoxane-2-carboxylic acid
CID 25113110
4-hydroxy-6-[(1R,2E)-1-hydroxy-2-propoxyiminoethyl]-2-methoxy-5-methyloxane-2-carboxylic acid
CID 170051192
(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
[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
CID 162144451
CID 162144451

Frequently Asked Questions

What is the IUPAC name of 6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-methyl-2-(3-methylbutoxy)oxane-2-carboxylic acid;methane?
The IUPAC name of 6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-methyl-2-(3-methylbutoxy)oxane-2-carboxylic acid;methane (CID 162167278) is 6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-methyl-2-(3-methylbutoxy)oxane-2-carboxylic acid;methane.
What is the SMILES notation for 6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-methyl-2-(3-methylbutoxy)oxane-2-carboxylic acid;methane?
The canonical SMILES for 6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-methyl-2-(3-methylbutoxy)oxane-2-carboxylic acid;methane is C.[2H]CC(O)C(O)C1OC(OCCC(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-methylbutoxy)oxane-2-carboxylic acid;methane?
The InChIKey is ZNHLHVGOEOZUAY-BCVNIXSYSA-N. The full InChI is InChI=1S/C15H28O7.CH4/c1-8(2)5-6-21-15(14(19)20)7-11(17)9(3)13(22-15)12(18)10(4)16;/h8-13,16-18H,5-7H2,1-4H3,(H,19,20);1H4/i4D;.
What are the key properties of 6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-methyl-2-(3-methylbutoxy)oxane-2-carboxylic acid;methane?
6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-methyl-2-(3-methylbutoxy)oxane-2-carboxylic acid;methane has a molecular weight of 337.43 g/mol, XLogP of 0.99, 8 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-(3-methylbutoxy)oxane-2-carboxylic acid;methane is sourced from PubChem (CID 162167278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).