methyl (2S)-2-[(2S,3R,4R)-4-hydroxy-6-methoxy-3-methyloxan-2-yl]propanoate

C11H20O5 — CID 102254197

IUPACmethyl (2S)-2-[(2S,3R,4R)-4-hydroxy-6-methoxy-3-methyloxan-2-yl]propanoate
SMILESCOC(=O)[C@@H](C)[C@H]1OC(OC)C[C@@H](O)[C@H]1C
InChIInChI=1S/C11H20O5/c1-6-8(12)5-9(14-3)16-10(6)7(2)11(13)15-4/h6-10,12H,5H2,1-4H3/t6-,7+,8-,9?,10+/m1/s1
InChIKeyIUGCGACQBOLVEN-FHJSOTJFSA-N
MW232.28 g/mol
LogP0.55
Rot. Bonds3

About methyl (2S)-2-[(2S,3R,4R)-4-hydroxy-6-methoxy-3-methyloxan-2-yl]propanoate

methyl (2S)-2-[(2S,3R,4R)-4-hydroxy-6-methoxy-3-methyloxan-2-yl]propanoate (PubChem CID 102254197) has the molecular formula C11H20O5 and a molecular weight of 232.28 g/mol. Its IUPAC name is methyl (2S)-2-[(2S,3R,4R)-4-hydroxy-6-methoxy-3-methyloxan-2-yl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2S,3R,4R)-4-hydroxy-6-methoxy-3-methyloxan-2-yl]propanoate
PubChem CID102254197
Molecular FormulaC11H20O5
Molecular Weight232.28 g/mol
Exact Mass232.13
IUPAC Namemethyl (2S)-2-[(2S,3R,4R)-4-hydroxy-6-methoxy-3-methyloxan-2-yl]propanoate
SMILESCOC(=O)[C@@H](C)[C@H]1OC(OC)C[C@@H](O)[C@H]1C
InChIInChI=1S/C11H20O5/c1-6-8(12)5-9(14-3)16-10(6)7(2)11(13)15-4/h6-10,12H,5H2,1-4H3/t6-,7+,8-,9?,10+/m1/s1
InChIKeyIUGCGACQBOLVEN-FHJSOTJFSA-N
XLogP0.55
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2S,3R,4R)-4-hydroxy-6-methoxy-3-methyloxan-2-yl]propanoate?
The IUPAC name of methyl (2S)-2-[(2S,3R,4R)-4-hydroxy-6-methoxy-3-methyloxan-2-yl]propanoate (CID 102254197) is methyl (2S)-2-[(2S,3R,4R)-4-hydroxy-6-methoxy-3-methyloxan-2-yl]propanoate.
What is the SMILES notation for methyl (2S)-2-[(2S,3R,4R)-4-hydroxy-6-methoxy-3-methyloxan-2-yl]propanoate?
The canonical SMILES for methyl (2S)-2-[(2S,3R,4R)-4-hydroxy-6-methoxy-3-methyloxan-2-yl]propanoate is COC(=O)[C@@H](C)[C@H]1OC(OC)C[C@@H](O)[C@H]1C.
What is the InChIKey of methyl (2S)-2-[(2S,3R,4R)-4-hydroxy-6-methoxy-3-methyloxan-2-yl]propanoate?
The InChIKey is IUGCGACQBOLVEN-FHJSOTJFSA-N. The full InChI is InChI=1S/C11H20O5/c1-6-8(12)5-9(14-3)16-10(6)7(2)11(13)15-4/h6-10,12H,5H2,1-4H3/t6-,7+,8-,9?,10+/m1/s1.
What are the key properties of methyl (2S)-2-[(2S,3R,4R)-4-hydroxy-6-methoxy-3-methyloxan-2-yl]propanoate?
methyl (2S)-2-[(2S,3R,4R)-4-hydroxy-6-methoxy-3-methyloxan-2-yl]propanoate has a molecular weight of 232.28 g/mol, XLogP of 0.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2S,3R,4R)-4-hydroxy-6-methoxy-3-methyloxan-2-yl]propanoate is sourced from PubChem (CID 102254197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).