4-O-[(2R,3R,5S)-2-(deuteriomethyl)-5-methyloxolan-3-yl] 1-O-methyl butanedioate;tritiooxymethane

C12H22O6 — CID 158561506

IUPAC4-O-[(2R,3R,5S)-2-(deuteriomethyl)-5-methyloxolan-3-yl] 1-O-methyl butanedioate;tritiooxymethane
SMILES[2H]C[C@H]1O[C@@H](C)C[C@H]1OC(=O)CCC(=O)OC.[3H]OC
InChIInChI=1S/C11H18O5.CH4O/c1-7-6-9(8(2)15-7)16-11(13)5-4-10(12)14-3;1-2/h7-9H,4-6H2,1-3H3;2H,1H3/t7-,8+,9+;/m0./s1/i2D;2T
InChIKeyHQYFJZYNEGAQIN-YAXMNMAGSA-N
MW265.32 g/mol
LogP0.66
Rot. Bonds5

About 4-O-[(2R,3R,5S)-2-(deuteriomethyl)-5-methyloxolan-3-yl] 1-O-methyl butanedioate;tritiooxymethane

4-O-[(2R,3R,5S)-2-(deuteriomethyl)-5-methyloxolan-3-yl] 1-O-methyl butanedioate;tritiooxymethane (PubChem CID 158561506) has the molecular formula C12H22O6 and a molecular weight of 265.32 g/mol. Its IUPAC name is 4-O-[(2R,3R,5S)-2-(deuteriomethyl)-5-methyloxolan-3-yl] 1-O-methyl butanedioate;tritiooxymethane.

Molecular Properties

Compound Name4-O-[(2R,3R,5S)-2-(deuteriomethyl)-5-methyloxolan-3-yl] 1-O-methyl butanedioate;tritiooxymethane
PubChem CID158561506
Molecular FormulaC12H22O6
Molecular Weight265.32 g/mol
Exact Mass265.16
IUPAC Name4-O-[(2R,3R,5S)-2-(deuteriomethyl)-5-methyloxolan-3-yl] 1-O-methyl butanedioate;tritiooxymethane
SMILES[2H]C[C@H]1O[C@@H](C)C[C@H]1OC(=O)CCC(=O)OC.[3H]OC
InChIInChI=1S/C11H18O5.CH4O/c1-7-6-9(8(2)15-7)16-11(13)5-4-10(12)14-3;1-2/h7-9H,4-6H2,1-3H3;2H,1H3/t7-,8+,9+;/m0./s1/i2D;2T
InChIKeyHQYFJZYNEGAQIN-YAXMNMAGSA-N
XLogP0.66
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.32
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-O-[(2R,3R,5S)-2-(deuteriomethyl)-5-methyloxolan-3-yl] 1-O-methyl butanedioate;tritiooxymethane with MolForge

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Related Compounds

CID 158960294
CID 158960294
[(2S,3R,4S,6S)-4-methoxy-2,6-dimethyloxan-3-yl]carbamoyloxymethyl N-[(2S,3R,4S,6S)-4-methoxy-2,6-dimethyloxan-3-yl]carbamate
CID 59364473
methyl 3-[(2S,3R,5S)-2-(hydroxymethyl)-5-methyloxolan-3-yl]propanoate
CID 140536419
N,N'-bis[[(2S,3R,4S,6S)-4-methoxy-2,6-dimethyloxan-3-yl]oxy]propanediamide
CID 59364470
methyl (2R,5R)-2,5-dimethyloxolane-3-carboxylate
CID 121226767
(2,6-dimethyl-3-phenylmethoxyoxan-4-yl) acetate
CID 59913097
[(3R,6S)-5-butanoyloxy-6-methyloxan-3-yl] butanoate
CID 153373201
methyl 2-[(2R,4S,5R)-4-hydroxy-5-methyloxolan-2-yl]acetate
CID 11105849
methyl 2-[(2R,4R,5R)-4-hydroxy-5-methyloxolan-2-yl]acetate
CID 10931919
(2,6-dimethyl-3-phenylmethoxyoxan-4-yl) acetate;methane
CID 158693531
methane;methyl 4-oxopentanoate
CID 157451764
methyl 4-oxopentanoate;propan-2-one
CID 102601184

Frequently Asked Questions

What is the IUPAC name of 4-O-[(2R,3R,5S)-2-(deuteriomethyl)-5-methyloxolan-3-yl] 1-O-methyl butanedioate;tritiooxymethane?
The IUPAC name of 4-O-[(2R,3R,5S)-2-(deuteriomethyl)-5-methyloxolan-3-yl] 1-O-methyl butanedioate;tritiooxymethane (CID 158561506) is 4-O-[(2R,3R,5S)-2-(deuteriomethyl)-5-methyloxolan-3-yl] 1-O-methyl butanedioate;tritiooxymethane.
What is the SMILES notation for 4-O-[(2R,3R,5S)-2-(deuteriomethyl)-5-methyloxolan-3-yl] 1-O-methyl butanedioate;tritiooxymethane?
The canonical SMILES for 4-O-[(2R,3R,5S)-2-(deuteriomethyl)-5-methyloxolan-3-yl] 1-O-methyl butanedioate;tritiooxymethane is [2H]C[C@H]1O[C@@H](C)C[C@H]1OC(=O)CCC(=O)OC.[3H]OC.
What is the InChIKey of 4-O-[(2R,3R,5S)-2-(deuteriomethyl)-5-methyloxolan-3-yl] 1-O-methyl butanedioate;tritiooxymethane?
The InChIKey is HQYFJZYNEGAQIN-YAXMNMAGSA-N. The full InChI is InChI=1S/C11H18O5.CH4O/c1-7-6-9(8(2)15-7)16-11(13)5-4-10(12)14-3;1-2/h7-9H,4-6H2,1-3H3;2H,1H3/t7-,8+,9+;/m0./s1/i2D;2T.
What are the key properties of 4-O-[(2R,3R,5S)-2-(deuteriomethyl)-5-methyloxolan-3-yl] 1-O-methyl butanedioate;tritiooxymethane?
4-O-[(2R,3R,5S)-2-(deuteriomethyl)-5-methyloxolan-3-yl] 1-O-methyl butanedioate;tritiooxymethane has a molecular weight of 265.32 g/mol, XLogP of 0.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(2R,3R,5S)-2-(deuteriomethyl)-5-methyloxolan-3-yl] 1-O-methyl butanedioate;tritiooxymethane is sourced from PubChem (CID 158561506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).