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

C12H22O12 — CID 45107579

IUPAC2,3,5,6-tetrahydroxy-4-[(2R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid
SMILESO=C(O)C(O)C(O)C(O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)C1O)C(O)CO
InChIInChI=1S/C12H22O12/c13-1-3(15)10(7(18)8(19)11(21)22)24-12-9(20)6(17)5(16)4(2-14)23-12/h3-10,12-20H,1-2H2,(H,21,22)/t3?,4-,5+,6+,7?,8?,9?,10?,12-/m1/s1
InChIKeyJYTUSYBCFIZPBE-OFUOPJOGSA-N
MW358.30 g/mol
LogP-5.67
Rot. Bonds8

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

2,3,5,6-tetrahydroxy-4-[(2R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid (PubChem CID 45107579) has the molecular formula C12H22O12 and a molecular weight of 358.30 g/mol. Its IUPAC name is 2,3,5,6-tetrahydroxy-4-[(2R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid.

Molecular Properties

Compound Name2,3,5,6-tetrahydroxy-4-[(2R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid
PubChem CID45107579
Molecular FormulaC12H22O12
Molecular Weight358.30 g/mol
Exact Mass358.11
IUPAC Name2,3,5,6-tetrahydroxy-4-[(2R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid
SMILESO=C(O)C(O)C(O)C(O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)C1O)C(O)CO
InChIInChI=1S/C12H22O12/c13-1-3(15)10(7(18)8(19)11(21)22)24-12-9(20)6(17)5(16)4(2-14)23-12/h3-10,12-20H,1-2H2,(H,21,22)/t3?,4-,5+,6+,7?,8?,9?,10?,12-/m1/s1
InChIKeyJYTUSYBCFIZPBE-OFUOPJOGSA-N
XLogP-5.67
TPSA217.60 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500358.30
LogP ≤ 5-5.67
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

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Related Compounds

(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
(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide
CID 139626132
(2S,4R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentane-1,2,4,5-tetrol
CID 121434245
calcium;2,3,4,5,6-pentahydroxyhexanoate;2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoate
CID 10077168
(2S,3R,4R,5R)-4-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,5,6-pentol
CID 59476548
(2S,3R,4R,5S)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,5,6-pentol
CID 97050132
(3S,4R)-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,5,6-pentol
CID 59574112
(3R,4S,5R)-3,5,6-trihydroxy-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid
CID 59762884
ethyl 2,3,5,6-tetrahydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoate
CID 174482018
(2S,3R,4R,5S)-4-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexanoic acid
CID 102010750

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrahydroxy-4-[(2R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid?
The IUPAC name of 2,3,5,6-tetrahydroxy-4-[(2R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid (CID 45107579) is 2,3,5,6-tetrahydroxy-4-[(2R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid.
What is the SMILES notation for 2,3,5,6-tetrahydroxy-4-[(2R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid?
The canonical SMILES for 2,3,5,6-tetrahydroxy-4-[(2R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid is O=C(O)C(O)C(O)C(O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)C1O)C(O)CO.
What is the InChIKey of 2,3,5,6-tetrahydroxy-4-[(2R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid?
The InChIKey is JYTUSYBCFIZPBE-OFUOPJOGSA-N. The full InChI is InChI=1S/C12H22O12/c13-1-3(15)10(7(18)8(19)11(21)22)24-12-9(20)6(17)5(16)4(2-14)23-12/h3-10,12-20H,1-2H2,(H,21,22)/t3?,4-,5+,6+,7?,8?,9?,10?,12-/m1/s1.
What are the key properties of 2,3,5,6-tetrahydroxy-4-[(2R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid?
2,3,5,6-tetrahydroxy-4-[(2R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid has a molecular weight of 358.30 g/mol, XLogP of -5.67, 8 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrahydroxy-4-[(2R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid is sourced from PubChem (CID 45107579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).