(2R,4R,5R,6S)-4,5-dihydroxy-2-methoxy-6-methyloxan-3-one

C7H12O5 — CID 130993237

IUPAC(2R,4R,5R,6S)-4,5-dihydroxy-2-methoxy-6-methyloxan-3-one
SMILESCO[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)C1=O
InChIInChI=1S/C7H12O5/c1-3-4(8)5(9)6(10)7(11-2)12-3/h3-5,7-9H,1-2H3/t3-,4-,5+,7+/m0/s1
InChIKeyIBYASDGECZZMAS-MEOJTODESA-N
MW176.17 g/mol
LogP-1.33
Rot. Bonds1

About (2R,4R,5R,6S)-4,5-dihydroxy-2-methoxy-6-methyloxan-3-one

(2R,4R,5R,6S)-4,5-dihydroxy-2-methoxy-6-methyloxan-3-one (PubChem CID 130993237) has the molecular formula C7H12O5 and a molecular weight of 176.17 g/mol. Its IUPAC name is (2R,4R,5R,6S)-4,5-dihydroxy-2-methoxy-6-methyloxan-3-one.

Molecular Properties

Compound Name(2R,4R,5R,6S)-4,5-dihydroxy-2-methoxy-6-methyloxan-3-one
PubChem CID130993237
Molecular FormulaC7H12O5
Molecular Weight176.17 g/mol
Exact Mass176.07
IUPAC Name(2R,4R,5R,6S)-4,5-dihydroxy-2-methoxy-6-methyloxan-3-one
SMILESCO[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)C1=O
InChIInChI=1S/C7H12O5/c1-3-4(8)5(9)6(10)7(11-2)12-3/h3-5,7-9H,1-2H3/t3-,4-,5+,7+/m0/s1
InChIKeyIBYASDGECZZMAS-MEOJTODESA-N
XLogP-1.33
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 5-1.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,4R,5R,6S)-4,5-dihydroxy-2-methoxy-6-methyloxan-3-one?
The IUPAC name of (2R,4R,5R,6S)-4,5-dihydroxy-2-methoxy-6-methyloxan-3-one (CID 130993237) is (2R,4R,5R,6S)-4,5-dihydroxy-2-methoxy-6-methyloxan-3-one.
What is the SMILES notation for (2R,4R,5R,6S)-4,5-dihydroxy-2-methoxy-6-methyloxan-3-one?
The canonical SMILES for (2R,4R,5R,6S)-4,5-dihydroxy-2-methoxy-6-methyloxan-3-one is CO[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)C1=O.
What is the InChIKey of (2R,4R,5R,6S)-4,5-dihydroxy-2-methoxy-6-methyloxan-3-one?
The InChIKey is IBYASDGECZZMAS-MEOJTODESA-N. The full InChI is InChI=1S/C7H12O5/c1-3-4(8)5(9)6(10)7(11-2)12-3/h3-5,7-9H,1-2H3/t3-,4-,5+,7+/m0/s1.
What are the key properties of (2R,4R,5R,6S)-4,5-dihydroxy-2-methoxy-6-methyloxan-3-one?
(2R,4R,5R,6S)-4,5-dihydroxy-2-methoxy-6-methyloxan-3-one has a molecular weight of 176.17 g/mol, XLogP of -1.33, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,5R,6S)-4,5-dihydroxy-2-methoxy-6-methyloxan-3-one is sourced from PubChem (CID 130993237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).