2,3,5-trihydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyhexanoic acid

C12H22O10 — CID 167249513

IUPAC2,3,5-trihydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyhexanoic acid
SMILESCC(O)C(OC1OC(C)C(O)C(O)C1O)C(O)C(O)C(=O)O
InChIInChI=1S/C12H22O10/c1-3(13)10(7(16)8(17)11(19)20)22-12-9(18)6(15)5(14)4(2)21-12/h3-10,12-18H,1-2H3,(H,19,20)
InChIKeyFRYZPCXLSOGLIA-UHFFFAOYSA-N
MW326.30 g/mol
LogP-3.61
Rot. Bonds6

About 2,3,5-trihydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyhexanoic acid

2,3,5-trihydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyhexanoic acid (PubChem CID 167249513) has the molecular formula C12H22O10 and a molecular weight of 326.30 g/mol. Its IUPAC name is 2,3,5-trihydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyhexanoic acid.

Molecular Properties

Compound Name2,3,5-trihydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyhexanoic acid
PubChem CID167249513
Molecular FormulaC12H22O10
Molecular Weight326.30 g/mol
Exact Mass326.12
IUPAC Name2,3,5-trihydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyhexanoic acid
SMILESCC(O)C(OC1OC(C)C(O)C(O)C1O)C(O)C(O)C(=O)O
InChIInChI=1S/C12H22O10/c1-3(13)10(7(16)8(17)11(19)20)22-12-9(18)6(15)5(14)4(2)21-12/h3-10,12-18H,1-2H3,(H,19,20)
InChIKeyFRYZPCXLSOGLIA-UHFFFAOYSA-N
XLogP-3.61
TPSA177.14 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.30
LogP ≤ 5-3.61
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

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Related Compounds

5-hydroxy-2,4-dimethoxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyhexanoic acid
CID 134354525
5-formyloxy-4-(6-formyloxy-3,4,5-trihydroxyoxan-2-yl)oxy-2,3,5-trihydroxypentanoic acid
CID 155647280
(2R,3S,4S,5S)-2-methyl-6-propan-2-yloxyoxane-3,4,5-triol
CID 171600108
3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutanoic acid
CID 58546574
(2R,3S,4S,5S)-4-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,3,5-trihydroxyhexanal
CID 121434178
2,3,5,6-tetrahydroxy-4-[(2R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid
CID 45107579
(2S,3R,4S,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid
CID 134715556
(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid
CID 90472389
(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(2-hydroxyethyl)oxan-2-yl]oxyhexanoic acid
CID 123134471
(3S)-3-[(2R,4R,5S)-6-carboxy-5-[(2R,5S,6R)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-2,4,5-trihydroxyhexanedioic acid
CID 71153812
(2R,3S,4S,5S)-4-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,5-trihydroxyhexanal
CID 121434299
(2R,3S,4R,5R)-3,5,6-trihydroxy-2,4-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]hexanal
CID 89454391

Frequently Asked Questions

What is the IUPAC name of 2,3,5-trihydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyhexanoic acid?
The IUPAC name of 2,3,5-trihydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyhexanoic acid (CID 167249513) is 2,3,5-trihydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyhexanoic acid.
What is the SMILES notation for 2,3,5-trihydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyhexanoic acid?
The canonical SMILES for 2,3,5-trihydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyhexanoic acid is CC(O)C(OC1OC(C)C(O)C(O)C1O)C(O)C(O)C(=O)O.
What is the InChIKey of 2,3,5-trihydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyhexanoic acid?
The InChIKey is FRYZPCXLSOGLIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O10/c1-3(13)10(7(16)8(17)11(19)20)22-12-9(18)6(15)5(14)4(2)21-12/h3-10,12-18H,1-2H3,(H,19,20).
What are the key properties of 2,3,5-trihydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyhexanoic acid?
2,3,5-trihydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyhexanoic acid has a molecular weight of 326.30 g/mol, XLogP of -3.61, 6 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trihydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyhexanoic acid is sourced from PubChem (CID 167249513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).