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

C9H16O6 — CID 91857368

IUPAC[(2R,3R,4R,5R,6S)-2,5-dihydroxy-4-methoxy-6-methyloxan-3-yl] acetate
SMILESCO[C@@H]1[C@H](O)[C@H](C)O[C@@H](O)[C@@H]1OC(C)=O
InChIInChI=1S/C9H16O6/c1-4-6(11)7(13-3)8(9(12)14-4)15-5(2)10/h4,6-9,11-12H,1-3H3/t4-,6+,7+,8+,9+/m0/s1
InChIKeyWTHALBGHJTZWAL-GDJKBKKHSA-N
MW220.22 g/mol
LogP-0.97
Rot. Bonds2

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

[(2R,3R,4R,5R,6S)-2,5-dihydroxy-4-methoxy-6-methyloxan-3-yl] acetate (PubChem CID 91857368) has the molecular formula C9H16O6 and a molecular weight of 220.22 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6S)-2,5-dihydroxy-4-methoxy-6-methyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R,6S)-2,5-dihydroxy-4-methoxy-6-methyloxan-3-yl] acetate
PubChem CID91857368
Molecular FormulaC9H16O6
Molecular Weight220.22 g/mol
Exact Mass220.09
IUPAC Name[(2R,3R,4R,5R,6S)-2,5-dihydroxy-4-methoxy-6-methyloxan-3-yl] acetate
SMILESCO[C@@H]1[C@H](O)[C@H](C)O[C@@H](O)[C@@H]1OC(C)=O
InChIInChI=1S/C9H16O6/c1-4-6(11)7(13-3)8(9(12)14-4)15-5(2)10/h4,6-9,11-12H,1-3H3/t4-,6+,7+,8+,9+/m0/s1
InChIKeyWTHALBGHJTZWAL-GDJKBKKHSA-N
XLogP-0.97
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 5-0.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6S)-2,5-dihydroxy-4-methoxy-6-methyloxan-3-yl] acetate?
The IUPAC name of [(2R,3R,4R,5R,6S)-2,5-dihydroxy-4-methoxy-6-methyloxan-3-yl] acetate (CID 91857368) is [(2R,3R,4R,5R,6S)-2,5-dihydroxy-4-methoxy-6-methyloxan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4R,5R,6S)-2,5-dihydroxy-4-methoxy-6-methyloxan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4R,5R,6S)-2,5-dihydroxy-4-methoxy-6-methyloxan-3-yl] acetate is CO[C@@H]1[C@H](O)[C@H](C)O[C@@H](O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R,5R,6S)-2,5-dihydroxy-4-methoxy-6-methyloxan-3-yl] acetate?
The InChIKey is WTHALBGHJTZWAL-GDJKBKKHSA-N. The full InChI is InChI=1S/C9H16O6/c1-4-6(11)7(13-3)8(9(12)14-4)15-5(2)10/h4,6-9,11-12H,1-3H3/t4-,6+,7+,8+,9+/m0/s1.
What are the key properties of [(2R,3R,4R,5R,6S)-2,5-dihydroxy-4-methoxy-6-methyloxan-3-yl] acetate?
[(2R,3R,4R,5R,6S)-2,5-dihydroxy-4-methoxy-6-methyloxan-3-yl] acetate has a molecular weight of 220.22 g/mol, XLogP of -0.97, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R,6S)-2,5-dihydroxy-4-methoxy-6-methyloxan-3-yl] acetate is sourced from PubChem (CID 91857368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).