ethyl (2R,3R,4S,5S)-6-[[deuterio(tritio)methoxy]methyl]-3,4,5-trimethyloxane-2-carboxylate

C13H24O4 — CID 59036477

IUPACethyl (2R,3R,4S,5S)-6-[[deuterio(tritio)methoxy]methyl]-3,4,5-trimethyloxane-2-carboxylate
SMILES[2H]C([3H])OCC1O[C@@H](C(=O)OCC)[C@H](C)[C@@H](C)[C@@H]1C
InChIInChI=1S/C13H24O4/c1-6-16-13(14)12-10(4)8(2)9(3)11(17-12)7-15-5/h8-12H,6-7H2,1-5H3/t8-,9-,10+,11?,12+/m0/s1/i5TD/t5?,8-,9-,10+,11?,12+
InChIKeyFQGRSXOSRZXJHY-JLBYATJJSA-N
MW247.35 g/mol
LogP1.87
Rot. Bonds5

About ethyl (2R,3R,4S,5S)-6-[[deuterio(tritio)methoxy]methyl]-3,4,5-trimethyloxane-2-carboxylate

ethyl (2R,3R,4S,5S)-6-[[deuterio(tritio)methoxy]methyl]-3,4,5-trimethyloxane-2-carboxylate (PubChem CID 59036477) has the molecular formula C13H24O4 and a molecular weight of 247.35 g/mol. Its IUPAC name is ethyl (2R,3R,4S,5S)-6-[[deuterio(tritio)methoxy]methyl]-3,4,5-trimethyloxane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3R,4S,5S)-6-[[deuterio(tritio)methoxy]methyl]-3,4,5-trimethyloxane-2-carboxylate
PubChem CID59036477
Molecular FormulaC13H24O4
Molecular Weight247.35 g/mol
Exact Mass247.18
IUPAC Nameethyl (2R,3R,4S,5S)-6-[[deuterio(tritio)methoxy]methyl]-3,4,5-trimethyloxane-2-carboxylate
SMILES[2H]C([3H])OCC1O[C@@H](C(=O)OCC)[C@H](C)[C@@H](C)[C@@H]1C
InChIInChI=1S/C13H24O4/c1-6-16-13(14)12-10(4)8(2)9(3)11(17-12)7-15-5/h8-12H,6-7H2,1-5H3/t8-,9-,10+,11?,12+/m0/s1/i5TD/t5?,8-,9-,10+,11?,12+
InChIKeyFQGRSXOSRZXJHY-JLBYATJJSA-N
XLogP1.87
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.35
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl (2R,3R,4S,5S)-6-[[deuterio(tritio)methoxy]methyl]-3,4,5-trimethyloxane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl 1-(1-methoxy-2-methyl-1-oxopropan-2-yl)oxycyclohexane-1-carboxylate
CID 12282960
(6R,7S,14R,15S)-7,15-dimethoxy-6,14-dimethyl-1,9-dioxacyclohexadecane-2,10-dione
CID 6419698
methyl (2S,4R,5R)-6-[(2R)-1-acetyloxypropan-2-yl]-2-fluoro-4,5-dimethyloxane-2-carboxylate
CID 90352397
Methyl 6-(2,3-diacetyloxy-1-methoxypropyl)-2,3-difluoro-5-methyloxane-2-carboxylate
CID 91162524
methyl 6-[(1R,2R)-1,2-diacetyloxybutyl]-2,3-difluoro-4,5-dimethyloxane-2-carboxylate
CID 118300218
methyl (2S,4S,5R)-6-[(2R,3R)-3-acetyloxypentan-2-yl]-2,3-difluoro-4,5-dimethyloxane-2-carboxylate
CID 118477797
methyl (2R,4S,5R)-6-[(2R,3R)-3-acetyloxypentan-2-yl]-2,3-difluoro-4,5-dimethyloxane-2-carboxylate
CID 118477805
ethyl 6-[(1R,2R)-1,2-diacetyloxybutyl]-2,3-difluoro-4,5-dimethyloxane-2-carboxylate
CID 118920793
Aqjzstwrecvimb-rqjhmyqmsa-
CID 21679867
methyl (2S,4R,6S)-4,6-dimethyloxane-2-carboxylate
CID 21679881
3-Cyclohexyl-6-methyl-1,4-dioxane-2,5-dione
CID 57809484
Methyl 4-methyloxane-2-carboxylate
CID 59735057

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R,4S,5S)-6-[[deuterio(tritio)methoxy]methyl]-3,4,5-trimethyloxane-2-carboxylate?
The IUPAC name of ethyl (2R,3R,4S,5S)-6-[[deuterio(tritio)methoxy]methyl]-3,4,5-trimethyloxane-2-carboxylate (CID 59036477) is ethyl (2R,3R,4S,5S)-6-[[deuterio(tritio)methoxy]methyl]-3,4,5-trimethyloxane-2-carboxylate.
What is the SMILES notation for ethyl (2R,3R,4S,5S)-6-[[deuterio(tritio)methoxy]methyl]-3,4,5-trimethyloxane-2-carboxylate?
The canonical SMILES for ethyl (2R,3R,4S,5S)-6-[[deuterio(tritio)methoxy]methyl]-3,4,5-trimethyloxane-2-carboxylate is [2H]C([3H])OCC1O[C@@H](C(=O)OCC)[C@H](C)[C@@H](C)[C@@H]1C.
What is the InChIKey of ethyl (2R,3R,4S,5S)-6-[[deuterio(tritio)methoxy]methyl]-3,4,5-trimethyloxane-2-carboxylate?
The InChIKey is FQGRSXOSRZXJHY-JLBYATJJSA-N. The full InChI is InChI=1S/C13H24O4/c1-6-16-13(14)12-10(4)8(2)9(3)11(17-12)7-15-5/h8-12H,6-7H2,1-5H3/t8-,9-,10+,11?,12+/m0/s1/i5TD/t5?,8-,9-,10+,11?,12+.
What are the key properties of ethyl (2R,3R,4S,5S)-6-[[deuterio(tritio)methoxy]methyl]-3,4,5-trimethyloxane-2-carboxylate?
ethyl (2R,3R,4S,5S)-6-[[deuterio(tritio)methoxy]methyl]-3,4,5-trimethyloxane-2-carboxylate has a molecular weight of 247.35 g/mol, XLogP of 1.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R,4S,5S)-6-[[deuterio(tritio)methoxy]methyl]-3,4,5-trimethyloxane-2-carboxylate is sourced from PubChem (CID 59036477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).