methyl (2S,5R)-5-hydroxyoxane-2-carboxylate

C7H12O4 — CID 67431822

IUPACmethyl (2S,5R)-5-hydroxyoxane-2-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@@H](O)CO1
InChIInChI=1S/C7H12O4/c1-10-7(9)6-3-2-5(8)4-11-6/h5-6,8H,2-4H2,1H3/t5-,6+/m1/s1
InChIKeyCXCJZYYIQBOFPN-RITPCOANSA-N
MW160.17 g/mol
LogP-0.30
Rot. Bonds1

About methyl (2S,5R)-5-hydroxyoxane-2-carboxylate

methyl (2S,5R)-5-hydroxyoxane-2-carboxylate (PubChem CID 67431822) has the molecular formula C7H12O4 and a molecular weight of 160.17 g/mol. Its IUPAC name is methyl (2S,5R)-5-hydroxyoxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,5R)-5-hydroxyoxane-2-carboxylate
PubChem CID67431822
Molecular FormulaC7H12O4
Molecular Weight160.17 g/mol
Exact Mass160.07
IUPAC Namemethyl (2S,5R)-5-hydroxyoxane-2-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@@H](O)CO1
InChIInChI=1S/C7H12O4/c1-10-7(9)6-3-2-5(8)4-11-6/h5-6,8H,2-4H2,1H3/t5-,6+/m1/s1
InChIKeyCXCJZYYIQBOFPN-RITPCOANSA-N
XLogP-0.30
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 5-0.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,5R)-5-hydroxyoxane-2-carboxylate?
The IUPAC name of methyl (2S,5R)-5-hydroxyoxane-2-carboxylate (CID 67431822) is methyl (2S,5R)-5-hydroxyoxane-2-carboxylate.
What is the SMILES notation for methyl (2S,5R)-5-hydroxyoxane-2-carboxylate?
The canonical SMILES for methyl (2S,5R)-5-hydroxyoxane-2-carboxylate is COC(=O)[C@@H]1CC[C@@H](O)CO1.
What is the InChIKey of methyl (2S,5R)-5-hydroxyoxane-2-carboxylate?
The InChIKey is CXCJZYYIQBOFPN-RITPCOANSA-N. The full InChI is InChI=1S/C7H12O4/c1-10-7(9)6-3-2-5(8)4-11-6/h5-6,8H,2-4H2,1H3/t5-,6+/m1/s1.
What are the key properties of methyl (2S,5R)-5-hydroxyoxane-2-carboxylate?
methyl (2S,5R)-5-hydroxyoxane-2-carboxylate has a molecular weight of 160.17 g/mol, XLogP of -0.30, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,5R)-5-hydroxyoxane-2-carboxylate is sourced from PubChem (CID 67431822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).