dimethyl (2R,6S)-4-hydroxyoxane-2,6-dicarboxylate

C9H14O6 — CID 92523864

IUPACdimethyl (2R,6S)-4-hydroxyoxane-2,6-dicarboxylate
SMILESCOC(=O)[C@@H]1CC(O)C[C@H](C(=O)OC)O1
InChIInChI=1S/C9H14O6/c1-13-8(11)6-3-5(10)4-7(15-6)9(12)14-2/h5-7,10H,3-4H2,1-2H3/t5?,6-,7+
InChIKeyNJSLZZIIUSNWIW-DGUCWDHESA-N
MW218.20 g/mol
LogP-0.76
Rot. Bonds2

About dimethyl (2R,6S)-4-hydroxyoxane-2,6-dicarboxylate

dimethyl (2R,6S)-4-hydroxyoxane-2,6-dicarboxylate (PubChem CID 92523864) has the molecular formula C9H14O6 and a molecular weight of 218.20 g/mol. Its IUPAC name is dimethyl (2R,6S)-4-hydroxyoxane-2,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2R,6S)-4-hydroxyoxane-2,6-dicarboxylate
PubChem CID92523864
Molecular FormulaC9H14O6
Molecular Weight218.20 g/mol
Exact Mass218.08
IUPAC Namedimethyl (2R,6S)-4-hydroxyoxane-2,6-dicarboxylate
SMILESCOC(=O)[C@@H]1CC(O)C[C@H](C(=O)OC)O1
InChIInChI=1S/C9H14O6/c1-13-8(11)6-3-5(10)4-7(15-6)9(12)14-2/h5-7,10H,3-4H2,1-2H3/t5?,6-,7+
InChIKeyNJSLZZIIUSNWIW-DGUCWDHESA-N
XLogP-0.76
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.20
LogP ≤ 5-0.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid
CID 10900194
azane;(2S,4R,5R,6R)-4,5-dihydroxy-6-[(1R)-1-hydroxyethyl]oxane-2-carboxylic acid
CID 56671714
(2R,6R)-6-ethyloxane-2-carboxylic acid
CID 10261352
3,4,5-Trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-carboxylic acid methyl ester
CID 12775384
methyl (2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate
CID 44354636
6-Methyloxane-2-carboxylic acid
CID 55303085
methyl (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate
CID 12775385
(S)-3,4,5-Trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-carboxylic acid methyl ester
CID 44335252
(R)-3,4,5-Trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-carboxylic acid methyl ester
CID 44335506
(2S,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylate
CID 21122705
(2R,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylate
CID 44629548
(2~{R},4~{R},5~{R},6~{R})-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]-4,5-bis(oxidanyl)oxane-2-carboxylic acid
CID 11085373

Frequently Asked Questions

What is the IUPAC name of dimethyl (2R,6S)-4-hydroxyoxane-2,6-dicarboxylate?
The IUPAC name of dimethyl (2R,6S)-4-hydroxyoxane-2,6-dicarboxylate (CID 92523864) is dimethyl (2R,6S)-4-hydroxyoxane-2,6-dicarboxylate.
What is the SMILES notation for dimethyl (2R,6S)-4-hydroxyoxane-2,6-dicarboxylate?
The canonical SMILES for dimethyl (2R,6S)-4-hydroxyoxane-2,6-dicarboxylate is COC(=O)[C@@H]1CC(O)C[C@H](C(=O)OC)O1.
What is the InChIKey of dimethyl (2R,6S)-4-hydroxyoxane-2,6-dicarboxylate?
The InChIKey is NJSLZZIIUSNWIW-DGUCWDHESA-N. The full InChI is InChI=1S/C9H14O6/c1-13-8(11)6-3-5(10)4-7(15-6)9(12)14-2/h5-7,10H,3-4H2,1-2H3/t5?,6-,7+.
What are the key properties of dimethyl (2R,6S)-4-hydroxyoxane-2,6-dicarboxylate?
dimethyl (2R,6S)-4-hydroxyoxane-2,6-dicarboxylate has a molecular weight of 218.20 g/mol, XLogP of -0.76, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R,6S)-4-hydroxyoxane-2,6-dicarboxylate is sourced from PubChem (CID 92523864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).