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

C7H12O4 — CID 69124467

IUPACmethyl (3S,5R)-5-hydroxyoxane-3-carboxylate
SMILESCOC(=O)[C@@H]1COC[C@H](O)C1
InChIInChI=1S/C7H12O4/c1-10-7(9)5-2-6(8)4-11-3-5/h5-6,8H,2-4H2,1H3/t5-,6+/m0/s1
InChIKeyTVDGYINOOUKBLT-NTSWFWBYSA-N
MW160.17 g/mol
LogP-0.44
Rot. Bonds1

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

methyl (3S,5R)-5-hydroxyoxane-3-carboxylate (PubChem CID 69124467) has the molecular formula C7H12O4 and a molecular weight of 160.17 g/mol. Its IUPAC name is methyl (3S,5R)-5-hydroxyoxane-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,5R)-5-hydroxyoxane-3-carboxylate
PubChem CID69124467
Molecular FormulaC7H12O4
Molecular Weight160.17 g/mol
Exact Mass160.07
IUPAC Namemethyl (3S,5R)-5-hydroxyoxane-3-carboxylate
SMILESCOC(=O)[C@@H]1COC[C@H](O)C1
InChIInChI=1S/C7H12O4/c1-10-7(9)5-2-6(8)4-11-3-5/h5-6,8H,2-4H2,1H3/t5-,6+/m0/s1
InChIKeyTVDGYINOOUKBLT-NTSWFWBYSA-N
XLogP-0.44
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 ≤ 5-0.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,5R)-5-hydroxyoxane-3-carboxylate?
The IUPAC name of methyl (3S,5R)-5-hydroxyoxane-3-carboxylate (CID 69124467) is methyl (3S,5R)-5-hydroxyoxane-3-carboxylate.
What is the SMILES notation for methyl (3S,5R)-5-hydroxyoxane-3-carboxylate?
The canonical SMILES for methyl (3S,5R)-5-hydroxyoxane-3-carboxylate is COC(=O)[C@@H]1COC[C@H](O)C1.
What is the InChIKey of methyl (3S,5R)-5-hydroxyoxane-3-carboxylate?
The InChIKey is TVDGYINOOUKBLT-NTSWFWBYSA-N. The full InChI is InChI=1S/C7H12O4/c1-10-7(9)5-2-6(8)4-11-3-5/h5-6,8H,2-4H2,1H3/t5-,6+/m0/s1.
What are the key properties of methyl (3S,5R)-5-hydroxyoxane-3-carboxylate?
methyl (3S,5R)-5-hydroxyoxane-3-carboxylate has a molecular weight of 160.17 g/mol, XLogP of -0.44, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,5R)-5-hydroxyoxane-3-carboxylate is sourced from PubChem (CID 69124467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).