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

C12H22O4 — CID 59036510

IUPACmethyl (2S,3R,4S,5S,6S)-6-[[deuterio(tritio)methoxy]methyl]-3,4,5-trimethyloxane-2-carboxylate
SMILES[2H]C([3H])OC[C@H]1O[C@H](C(=O)OC)[C@H](C)[C@@H](C)[C@@H]1C
InChIInChI=1S/C12H22O4/c1-7-8(2)10(6-14-4)16-11(9(7)3)12(13)15-5/h7-11H,6H2,1-5H3/t7-,8-,9+,10+,11-/m0/s1/i4TD/t4?,7-,8-,9+,10+,11-
InChIKeyIPZHSPSLEWKTGY-OKTLXSBFSA-N
MW233.32 g/mol
LogP1.48
Rot. Bonds4

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

methyl (2S,3R,4S,5S,6S)-6-[[deuterio(tritio)methoxy]methyl]-3,4,5-trimethyloxane-2-carboxylate (PubChem CID 59036510) has the molecular formula C12H22O4 and a molecular weight of 233.32 g/mol. Its IUPAC name is methyl (2S,3R,4S,5S,6S)-6-[[deuterio(tritio)methoxy]methyl]-3,4,5-trimethyloxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R,4S,5S,6S)-6-[[deuterio(tritio)methoxy]methyl]-3,4,5-trimethyloxane-2-carboxylate
PubChem CID59036510
Molecular FormulaC12H22O4
Molecular Weight233.32 g/mol
Exact Mass233.17
IUPAC Namemethyl (2S,3R,4S,5S,6S)-6-[[deuterio(tritio)methoxy]methyl]-3,4,5-trimethyloxane-2-carboxylate
SMILES[2H]C([3H])OC[C@H]1O[C@H](C(=O)OC)[C@H](C)[C@@H](C)[C@@H]1C
InChIInChI=1S/C12H22O4/c1-7-8(2)10(6-14-4)16-11(9(7)3)12(13)15-5/h7-11H,6H2,1-5H3/t7-,8-,9+,10+,11-/m0/s1/i4TD/t4?,7-,8-,9+,10+,11-
InChIKeyIPZHSPSLEWKTGY-OKTLXSBFSA-N
XLogP1.48
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.32
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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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 methyl (2S,3R,4S,5S,6S)-6-[[deuterio(tritio)methoxy]methyl]-3,4,5-trimethyloxane-2-carboxylate?
The IUPAC name of methyl (2S,3R,4S,5S,6S)-6-[[deuterio(tritio)methoxy]methyl]-3,4,5-trimethyloxane-2-carboxylate (CID 59036510) is methyl (2S,3R,4S,5S,6S)-6-[[deuterio(tritio)methoxy]methyl]-3,4,5-trimethyloxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3R,4S,5S,6S)-6-[[deuterio(tritio)methoxy]methyl]-3,4,5-trimethyloxane-2-carboxylate?
The canonical SMILES for methyl (2S,3R,4S,5S,6S)-6-[[deuterio(tritio)methoxy]methyl]-3,4,5-trimethyloxane-2-carboxylate is [2H]C([3H])OC[C@H]1O[C@H](C(=O)OC)[C@H](C)[C@@H](C)[C@@H]1C.
What is the InChIKey of methyl (2S,3R,4S,5S,6S)-6-[[deuterio(tritio)methoxy]methyl]-3,4,5-trimethyloxane-2-carboxylate?
The InChIKey is IPZHSPSLEWKTGY-OKTLXSBFSA-N. The full InChI is InChI=1S/C12H22O4/c1-7-8(2)10(6-14-4)16-11(9(7)3)12(13)15-5/h7-11H,6H2,1-5H3/t7-,8-,9+,10+,11-/m0/s1/i4TD/t4?,7-,8-,9+,10+,11-.
What are the key properties of methyl (2S,3R,4S,5S,6S)-6-[[deuterio(tritio)methoxy]methyl]-3,4,5-trimethyloxane-2-carboxylate?
methyl (2S,3R,4S,5S,6S)-6-[[deuterio(tritio)methoxy]methyl]-3,4,5-trimethyloxane-2-carboxylate has a molecular weight of 233.32 g/mol, XLogP of 1.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R,4S,5S,6S)-6-[[deuterio(tritio)methoxy]methyl]-3,4,5-trimethyloxane-2-carboxylate is sourced from PubChem (CID 59036510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).