[(2R,3S,4R,5R,6S)-3,5-dihydroxy-2-methoxy-6-methyloxan-4-yl] 2-methylpropanoate

C11H20O6 — CID 132992149

IUPAC[(2R,3S,4R,5R,6S)-3,5-dihydroxy-2-methoxy-6-methyloxan-4-yl] 2-methylpropanoate
SMILESCO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](OC(=O)C(C)C)[C@@H]1O
InChIInChI=1S/C11H20O6/c1-5(2)10(14)17-9-7(12)6(3)16-11(15-4)8(9)13/h5-9,11-13H,1-4H3/t6-,7+,8-,9+,11+/m0/s1
InChIKeySLIQSPJSLQJADU-KSFAHDSMSA-N
MW248.27 g/mol
LogP-0.33
Rot. Bonds3

About [(2R,3S,4R,5R,6S)-3,5-dihydroxy-2-methoxy-6-methyloxan-4-yl] 2-methylpropanoate

[(2R,3S,4R,5R,6S)-3,5-dihydroxy-2-methoxy-6-methyloxan-4-yl] 2-methylpropanoate (PubChem CID 132992149) has the molecular formula C11H20O6 and a molecular weight of 248.27 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-3,5-dihydroxy-2-methoxy-6-methyloxan-4-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6S)-3,5-dihydroxy-2-methoxy-6-methyloxan-4-yl] 2-methylpropanoate
PubChem CID132992149
Molecular FormulaC11H20O6
Molecular Weight248.27 g/mol
Exact Mass248.13
IUPAC Name[(2R,3S,4R,5R,6S)-3,5-dihydroxy-2-methoxy-6-methyloxan-4-yl] 2-methylpropanoate
SMILESCO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](OC(=O)C(C)C)[C@@H]1O
InChIInChI=1S/C11H20O6/c1-5(2)10(14)17-9-7(12)6(3)16-11(15-4)8(9)13/h5-9,11-13H,1-4H3/t6-,7+,8-,9+,11+/m0/s1
InChIKeySLIQSPJSLQJADU-KSFAHDSMSA-N
XLogP-0.33
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.27
LogP ≤ 5-0.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-3,5-dihydroxy-2-methoxy-6-methyloxan-4-yl] 2-methylpropanoate?
The IUPAC name of [(2R,3S,4R,5R,6S)-3,5-dihydroxy-2-methoxy-6-methyloxan-4-yl] 2-methylpropanoate (CID 132992149) is [(2R,3S,4R,5R,6S)-3,5-dihydroxy-2-methoxy-6-methyloxan-4-yl] 2-methylpropanoate.
What is the SMILES notation for [(2R,3S,4R,5R,6S)-3,5-dihydroxy-2-methoxy-6-methyloxan-4-yl] 2-methylpropanoate?
The canonical SMILES for [(2R,3S,4R,5R,6S)-3,5-dihydroxy-2-methoxy-6-methyloxan-4-yl] 2-methylpropanoate is CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](OC(=O)C(C)C)[C@@H]1O.
What is the InChIKey of [(2R,3S,4R,5R,6S)-3,5-dihydroxy-2-methoxy-6-methyloxan-4-yl] 2-methylpropanoate?
The InChIKey is SLIQSPJSLQJADU-KSFAHDSMSA-N. The full InChI is InChI=1S/C11H20O6/c1-5(2)10(14)17-9-7(12)6(3)16-11(15-4)8(9)13/h5-9,11-13H,1-4H3/t6-,7+,8-,9+,11+/m0/s1.
What are the key properties of [(2R,3S,4R,5R,6S)-3,5-dihydroxy-2-methoxy-6-methyloxan-4-yl] 2-methylpropanoate?
[(2R,3S,4R,5R,6S)-3,5-dihydroxy-2-methoxy-6-methyloxan-4-yl] 2-methylpropanoate has a molecular weight of 248.27 g/mol, XLogP of -0.33, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6S)-3,5-dihydroxy-2-methoxy-6-methyloxan-4-yl] 2-methylpropanoate is sourced from PubChem (CID 132992149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).