2,4,5-trihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid

C12H22O11 — CID 14700515

IUPAC2,4,5-trihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid
SMILESO=C(O)C(O)CC(O)C(O)COC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C12H22O11/c13-2-7-8(17)9(18)10(19)12(23-7)22-3-6(16)4(14)1-5(15)11(20)21/h4-10,12-19H,1-3H2,(H,20,21)
InChIKeyJHFOHWVDJLEXHR-UHFFFAOYSA-N
MW342.30 g/mol
LogP-4.64
Rot. Bonds8

About 2,4,5-trihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid

2,4,5-trihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid (PubChem CID 14700515) has the molecular formula C12H22O11 and a molecular weight of 342.30 g/mol. Its IUPAC name is 2,4,5-trihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid.

Molecular Properties

Compound Name2,4,5-trihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid
PubChem CID14700515
Molecular FormulaC12H22O11
Molecular Weight342.30 g/mol
Exact Mass342.12
IUPAC Name2,4,5-trihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid
SMILESO=C(O)C(O)CC(O)C(O)COC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C12H22O11/c13-2-7-8(17)9(18)10(19)12(23-7)22-3-6(16)4(14)1-5(15)11(20)21/h4-10,12-19H,1-3H2,(H,20,21)
InChIKeyJHFOHWVDJLEXHR-UHFFFAOYSA-N
XLogP-4.64
TPSA197.37 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.30
LogP ≤ 5-4.64
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

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Related Compounds

(2R,3R,4S,5R)-2-(hydroxymethyl)-6-[(2S)-2-hydroxypropoxy]oxane-3,4,5-triol
CID 175158371
(2S,3R,4S,5S)-6-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,4,5-pentol
CID 158355738
6-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,4,5-pentol
CID 160747634
2-amino-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid
CID 174237871
(3R,4R)-6-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,4,5-pentol
CID 70822967
(2S,3S,4R,5R)-6-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,4,5-pentol
CID 98047598
(2S,3R,4S,5S,6R)-2-[(2S)-2,3-dihydroxypropoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10083634
(2R,3S,4R,5R,6S)-2-[(2R)-2,3-dihydroxypropoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11959966
(2S,3R,4S,5R,6R)-2-[(2R)-2,3-dihydroxypropoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 91850365
(2R,3R,4S,5R,8R,9S,10R,11R)-2,3,4,5,8,9,10,11-octahydroxy-1,12-bis[[(2S,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy]dodecane-6,7-dione
CID 141154253
(3R,4S,5R)-3,4,5,6-tetrahydroxy-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-one;(2R,3R,4R,5R)-6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,4,5-pentol
CID 118692978
(3R,4R)-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptane-2,3,4,5-tetrol
CID 164799894

Frequently Asked Questions

What is the IUPAC name of 2,4,5-trihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid?
The IUPAC name of 2,4,5-trihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid (CID 14700515) is 2,4,5-trihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid.
What is the SMILES notation for 2,4,5-trihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid?
The canonical SMILES for 2,4,5-trihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid is O=C(O)C(O)CC(O)C(O)COC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of 2,4,5-trihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid?
The InChIKey is JHFOHWVDJLEXHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O11/c13-2-7-8(17)9(18)10(19)12(23-7)22-3-6(16)4(14)1-5(15)11(20)21/h4-10,12-19H,1-3H2,(H,20,21).
What are the key properties of 2,4,5-trihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid?
2,4,5-trihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid has a molecular weight of 342.30 g/mol, XLogP of -4.64, 8 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid is sourced from PubChem (CID 14700515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).