(2R,3S,4S,5S,6S)-2-methyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol

C12H22O10 — CID 123922812

IUPAC(2R,3S,4S,5S,6S)-2-methyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
SMILESC[C@H]1O[C@@H](OC2OC(CO)C(O)C(O)C2O)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H22O10/c1-3-5(14)7(16)9(18)11(20-3)22-12-10(19)8(17)6(15)4(2-13)21-12/h3-19H,2H2,1H3/t3-,4?,5-,6?,7+,8?,9+,10?,11+,12?/m1/s1
InChIKeyBONDRAOAQXIYSR-MMOQKEIESA-N
MW326.30 g/mol
LogP-4.37
Rot. Bonds3

About (2R,3S,4S,5S,6S)-2-methyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol

(2R,3S,4S,5S,6S)-2-methyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol (PubChem CID 123922812) has the molecular formula C12H22O10 and a molecular weight of 326.30 g/mol. Its IUPAC name is (2R,3S,4S,5S,6S)-2-methyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5S,6S)-2-methyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
PubChem CID123922812
Molecular FormulaC12H22O10
Molecular Weight326.30 g/mol
Exact Mass326.12
IUPAC Name(2R,3S,4S,5S,6S)-2-methyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
SMILESC[C@H]1O[C@@H](OC2OC(CO)C(O)C(O)C2O)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H22O10/c1-3-5(14)7(16)9(18)11(20-3)22-12-10(19)8(17)6(15)4(2-13)21-12/h3-19H,2H2,1H3/t3-,4?,5-,6?,7+,8?,9+,10?,11+,12?/m1/s1
InChIKeyBONDRAOAQXIYSR-MMOQKEIESA-N
XLogP-4.37
TPSA169.30 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.30
LogP ≤ 5-4.37
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

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Related Compounds

(3S,4S,5S,6R)-2-[(2R,3R,4S,5S)-3,5-dihydroxy-2-methyl-6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol
CID 122421215
(2S,4R,5R)-2-[(2S,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 118428901
(2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 162947044
(3R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 71034150
(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 51579139
(2R,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 70386984
(2R,3R,4S,5R)-2-(hydroxymethyl)-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 18652485
(2R,3S,6R)-2-(hydroxymethyl)-6-[(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 118137522
(3S,4R,5S,6S)-6-methyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,4,5-triol
CID 91858235
(2S,3S,4R)-2-[(3R,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 58700676
(2S,3S,4R)-2-[(3R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 59107631
(2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol;dihydrate
CID 53393673

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5S,6S)-2-methyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5S,6S)-2-methyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol (CID 123922812) is (2R,3S,4S,5S,6S)-2-methyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5S,6S)-2-methyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5S,6S)-2-methyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol is C[C@H]1O[C@@H](OC2OC(CO)C(O)C(O)C2O)[C@@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4S,5S,6S)-2-methyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol?
The InChIKey is BONDRAOAQXIYSR-MMOQKEIESA-N. The full InChI is InChI=1S/C12H22O10/c1-3-5(14)7(16)9(18)11(20-3)22-12-10(19)8(17)6(15)4(2-13)21-12/h3-19H,2H2,1H3/t3-,4?,5-,6?,7+,8?,9+,10?,11+,12?/m1/s1.
What are the key properties of (2R,3S,4S,5S,6S)-2-methyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol?
(2R,3S,4S,5S,6S)-2-methyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol has a molecular weight of 326.30 g/mol, XLogP of -4.37, 3 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5S,6S)-2-methyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol is sourced from PubChem (CID 123922812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).