(2R,6S)-2-[(2R,3S,4S,6S)-4-hydroxy-6-methoxy-2-methyloxan-3-yl]oxy-6-methyl-2H-pyran-5-one

C13H20O6 — CID 14586831

IUPAC(2R,6S)-2-[(2R,3S,4S,6S)-4-hydroxy-6-methoxy-2-methyloxan-3-yl]oxy-6-methyl-2H-pyran-5-one
SMILESCO[C@@H]1C[C@H](O)[C@H](O[C@H]2C=CC(=O)[C@H](C)O2)[C@@H](C)O1
InChIInChI=1S/C13H20O6/c1-7-9(14)4-5-11(17-7)19-13-8(2)18-12(16-3)6-10(13)15/h4-5,7-8,10-13,15H,6H2,1-3H3/t7-,8+,10-,11-,12-,13+/m0/s1
InChIKeyKADJHOQNZMFBQT-SOVHRMDPSA-N
MW272.30 g/mol
LogP0.38
Rot. Bonds3

About (2R,6S)-2-[(2R,3S,4S,6S)-4-hydroxy-6-methoxy-2-methyloxan-3-yl]oxy-6-methyl-2H-pyran-5-one

(2R,6S)-2-[(2R,3S,4S,6S)-4-hydroxy-6-methoxy-2-methyloxan-3-yl]oxy-6-methyl-2H-pyran-5-one (PubChem CID 14586831) has the molecular formula C13H20O6 and a molecular weight of 272.30 g/mol. Its IUPAC name is (2R,6S)-2-[(2R,3S,4S,6S)-4-hydroxy-6-methoxy-2-methyloxan-3-yl]oxy-6-methyl-2H-pyran-5-one.

Molecular Properties

Compound Name(2R,6S)-2-[(2R,3S,4S,6S)-4-hydroxy-6-methoxy-2-methyloxan-3-yl]oxy-6-methyl-2H-pyran-5-one
PubChem CID14586831
Molecular FormulaC13H20O6
Molecular Weight272.30 g/mol
Exact Mass272.13
IUPAC Name(2R,6S)-2-[(2R,3S,4S,6S)-4-hydroxy-6-methoxy-2-methyloxan-3-yl]oxy-6-methyl-2H-pyran-5-one
SMILESCO[C@@H]1C[C@H](O)[C@H](O[C@H]2C=CC(=O)[C@H](C)O2)[C@@H](C)O1
InChIInChI=1S/C13H20O6/c1-7-9(14)4-5-11(17-7)19-13-8(2)18-12(16-3)6-10(13)15/h4-5,7-8,10-13,15H,6H2,1-3H3/t7-,8+,10-,11-,12-,13+/m0/s1
InChIKeyKADJHOQNZMFBQT-SOVHRMDPSA-N
XLogP0.38
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R,6S)-2-[(2R,3S,4S,6S)-4-hydroxy-6-methoxy-2-methyloxan-3-yl]oxy-6-methyl-2H-pyran-5-one with MolForge

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Launch Full Analysis

Related Compounds

Dianthoside
CID 5316639
Osmundalin
CID 5249536
(2S,6R)-2-cyclohexyloxy-6-(hydroxymethyl)-2H-pyran-5-one
CID 137640583
Gerberin
CID 3050415
2-Methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-6-one
CID 14483165
2-Methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyran-4-one
CID 14774602
(2S)-2-[(1R)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-2H-furan-5-one
CID 10541490
(2R)-2-[(1R)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-2H-furan-5-one
CID 10827337
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methyl-4-oxopyran-3-yl)oxyoxan-2-yl]methyl acetate
CID 11088814
(6E)-2,6-dimethyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyocta-2,6-dien-4-one
CID 14527022
3-(beta-d-Glucopyranosyloxymethyl)-2,4,4-trimethyl-2,5-cyclohexadien-1-one
CID 21631028
(2R)-2-[(2S)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-2,3-dihydropyran-6-one
CID 100956118

Frequently Asked Questions

What is the IUPAC name of (2R,6S)-2-[(2R,3S,4S,6S)-4-hydroxy-6-methoxy-2-methyloxan-3-yl]oxy-6-methyl-2H-pyran-5-one?
The IUPAC name of (2R,6S)-2-[(2R,3S,4S,6S)-4-hydroxy-6-methoxy-2-methyloxan-3-yl]oxy-6-methyl-2H-pyran-5-one (CID 14586831) is (2R,6S)-2-[(2R,3S,4S,6S)-4-hydroxy-6-methoxy-2-methyloxan-3-yl]oxy-6-methyl-2H-pyran-5-one.
What is the SMILES notation for (2R,6S)-2-[(2R,3S,4S,6S)-4-hydroxy-6-methoxy-2-methyloxan-3-yl]oxy-6-methyl-2H-pyran-5-one?
The canonical SMILES for (2R,6S)-2-[(2R,3S,4S,6S)-4-hydroxy-6-methoxy-2-methyloxan-3-yl]oxy-6-methyl-2H-pyran-5-one is CO[C@@H]1C[C@H](O)[C@H](O[C@H]2C=CC(=O)[C@H](C)O2)[C@@H](C)O1.
What is the InChIKey of (2R,6S)-2-[(2R,3S,4S,6S)-4-hydroxy-6-methoxy-2-methyloxan-3-yl]oxy-6-methyl-2H-pyran-5-one?
The InChIKey is KADJHOQNZMFBQT-SOVHRMDPSA-N. The full InChI is InChI=1S/C13H20O6/c1-7-9(14)4-5-11(17-7)19-13-8(2)18-12(16-3)6-10(13)15/h4-5,7-8,10-13,15H,6H2,1-3H3/t7-,8+,10-,11-,12-,13+/m0/s1.
What are the key properties of (2R,6S)-2-[(2R,3S,4S,6S)-4-hydroxy-6-methoxy-2-methyloxan-3-yl]oxy-6-methyl-2H-pyran-5-one?
(2R,6S)-2-[(2R,3S,4S,6S)-4-hydroxy-6-methoxy-2-methyloxan-3-yl]oxy-6-methyl-2H-pyran-5-one has a molecular weight of 272.30 g/mol, XLogP of 0.38, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-2-[(2R,3S,4S,6S)-4-hydroxy-6-methoxy-2-methyloxan-3-yl]oxy-6-methyl-2H-pyran-5-one is sourced from PubChem (CID 14586831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).