methyl (3R,5S)-5-methoxyoxane-3-carboxylate

C8H14O4 — CID 69124507

IUPACmethyl (3R,5S)-5-methoxyoxane-3-carboxylate
SMILESCOC(=O)[C@H]1COC[C@@H](OC)C1
InChIInChI=1S/C8H14O4/c1-10-7-3-6(4-12-5-7)8(9)11-2/h6-7H,3-5H2,1-2H3/t6-,7+/m1/s1
InChIKeyHVPJCKAZAJPFOX-RQJHMYQMSA-N
MW174.20 g/mol
LogP0.21
Rot. Bonds2

About methyl (3R,5S)-5-methoxyoxane-3-carboxylate

methyl (3R,5S)-5-methoxyoxane-3-carboxylate (PubChem CID 69124507) has the molecular formula C8H14O4 and a molecular weight of 174.20 g/mol. Its IUPAC name is methyl (3R,5S)-5-methoxyoxane-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R,5S)-5-methoxyoxane-3-carboxylate
PubChem CID69124507
Molecular FormulaC8H14O4
Molecular Weight174.20 g/mol
Exact Mass174.09
IUPAC Namemethyl (3R,5S)-5-methoxyoxane-3-carboxylate
SMILESCOC(=O)[C@H]1COC[C@@H](OC)C1
InChIInChI=1S/C8H14O4/c1-10-7-3-6(4-12-5-7)8(9)11-2/h6-7H,3-5H2,1-2H3/t6-,7+/m1/s1
InChIKeyHVPJCKAZAJPFOX-RQJHMYQMSA-N
XLogP0.21
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 50.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,5S)-5-methoxyoxane-3-carboxylate?
The IUPAC name of methyl (3R,5S)-5-methoxyoxane-3-carboxylate (CID 69124507) is methyl (3R,5S)-5-methoxyoxane-3-carboxylate.
What is the SMILES notation for methyl (3R,5S)-5-methoxyoxane-3-carboxylate?
The canonical SMILES for methyl (3R,5S)-5-methoxyoxane-3-carboxylate is COC(=O)[C@H]1COC[C@@H](OC)C1.
What is the InChIKey of methyl (3R,5S)-5-methoxyoxane-3-carboxylate?
The InChIKey is HVPJCKAZAJPFOX-RQJHMYQMSA-N. The full InChI is InChI=1S/C8H14O4/c1-10-7-3-6(4-12-5-7)8(9)11-2/h6-7H,3-5H2,1-2H3/t6-,7+/m1/s1.
What are the key properties of methyl (3R,5S)-5-methoxyoxane-3-carboxylate?
methyl (3R,5S)-5-methoxyoxane-3-carboxylate has a molecular weight of 174.20 g/mol, XLogP of 0.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,5S)-5-methoxyoxane-3-carboxylate is sourced from PubChem (CID 69124507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).