methyl (1S,2S,4R,5S,6R)-5,6-dihydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate

C8H12O5 — CID 130991391

IUPACmethyl (1S,2S,4R,5S,6R)-5,6-dihydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)[C@H]1C[C@H]2O[C@@H]1[C@H](O)[C@@H]2O
InChIInChI=1S/C8H12O5/c1-12-8(11)3-2-4-5(9)6(10)7(3)13-4/h3-7,9-10H,2H2,1H3/t3-,4+,5+,6+,7-/m0/s1
InChIKeyKWZUWJOXBGYZBH-CJZRUXIPSA-N
MW188.18 g/mol
LogP-1.33
Rot. Bonds1

About methyl (1S,2S,4R,5S,6R)-5,6-dihydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate

methyl (1S,2S,4R,5S,6R)-5,6-dihydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 130991391) has the molecular formula C8H12O5 and a molecular weight of 188.18 g/mol. Its IUPAC name is methyl (1S,2S,4R,5S,6R)-5,6-dihydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,4R,5S,6R)-5,6-dihydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID130991391
Molecular FormulaC8H12O5
Molecular Weight188.18 g/mol
Exact Mass188.07
IUPAC Namemethyl (1S,2S,4R,5S,6R)-5,6-dihydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)[C@H]1C[C@H]2O[C@@H]1[C@H](O)[C@@H]2O
InChIInChI=1S/C8H12O5/c1-12-8(11)3-2-4-5(9)6(10)7(3)13-4/h3-7,9-10H,2H2,1H3/t3-,4+,5+,6+,7-/m0/s1
InChIKeyKWZUWJOXBGYZBH-CJZRUXIPSA-N
XLogP-1.33
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 5-1.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl (1S,2S,4R,5S,6R)-5,6-dihydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Related Compounds

acetic acid;methyl (1S,6R)-5-acetyloxy-6-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate;methyl (1S,6S)-6-acetyloxy-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate;hydrate
CID 159623150
methyl (1R,2S,4R,5S,6R)-3,8-dioxatricyclo[3.2.1.02,4]octane-6-carboxylate
CID 11355719
2,2-dichloroacetic acid;methyl (1S,6R)-5-acetyloxy-6-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate;methyl (1S,6S)-6-acetyloxy-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 161297296
(1S,4S)-4-methoxycarbonyl-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid
CID 138633499
tetramethyl (1S,2R,4S,5R)-cyclohexane-1,2,4,5-tetracarboxylate
CID 102016488
dimethyl cyclopropane-1,2-dicarboxylate
CID 2724542
methyl (1S,2R,6R)-7-oxabicyclo[4.1.0]heptane-2-carboxylate
CID 12993501
methyl 2-ethyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 142730376
dimethyl 9-oxabicyclo[6.1.0]nonane-3,4-dicarboxylate
CID 163859276
CID 89108103
CID 89108103
dimethyl (1R,2S,5S)-bicyclo[2.2.1]heptane-2,5-dicarboxylate
CID 174166263
trans-dimethyl (1S,3S)-2-hydroxycyclohexane-1,3-dicarboxylate
CID 6932414

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,4R,5S,6R)-5,6-dihydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of methyl (1S,2S,4R,5S,6R)-5,6-dihydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate (CID 130991391) is methyl (1S,2S,4R,5S,6R)-5,6-dihydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for methyl (1S,2S,4R,5S,6R)-5,6-dihydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for methyl (1S,2S,4R,5S,6R)-5,6-dihydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate is COC(=O)[C@H]1C[C@H]2O[C@@H]1[C@H](O)[C@@H]2O.
What is the InChIKey of methyl (1S,2S,4R,5S,6R)-5,6-dihydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is KWZUWJOXBGYZBH-CJZRUXIPSA-N. The full InChI is InChI=1S/C8H12O5/c1-12-8(11)3-2-4-5(9)6(10)7(3)13-4/h3-7,9-10H,2H2,1H3/t3-,4+,5+,6+,7-/m0/s1.
What are the key properties of methyl (1S,2S,4R,5S,6R)-5,6-dihydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
methyl (1S,2S,4R,5S,6R)-5,6-dihydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 188.18 g/mol, XLogP of -1.33, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,4R,5S,6R)-5,6-dihydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 130991391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).