(3S,5R)-2-[(3R,5S)-4,5-dihydroxy-2,6-dimethyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol

C13H24O8 — CID 121354836

IUPAC(3S,5R)-2-[(3R,5S)-4,5-dihydroxy-2,6-dimethyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILESCC1OC(C)[C@H](OC2OC(C)[C@H](O)C(O)[C@@H]2O)C(O)[C@@H]1O
InChIInChI=1S/C13H24O8/c1-4-8(15)10(17)12(6(3)19-4)21-13-11(18)9(16)7(14)5(2)20-13/h4-18H,1-3H3/t4?,5?,6?,7-,8+,9?,10?,11-,12-,13?/m0/s1
InChIKeyLCQHHNIAWKFQNE-GQVCFRDESA-N
MW308.33 g/mol
LogP-2.27
Rot. Bonds2

About (3S,5R)-2-[(3R,5S)-4,5-dihydroxy-2,6-dimethyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol

(3S,5R)-2-[(3R,5S)-4,5-dihydroxy-2,6-dimethyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol (PubChem CID 121354836) has the molecular formula C13H24O8 and a molecular weight of 308.33 g/mol. Its IUPAC name is (3S,5R)-2-[(3R,5S)-4,5-dihydroxy-2,6-dimethyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol.

Molecular Properties

Compound Name(3S,5R)-2-[(3R,5S)-4,5-dihydroxy-2,6-dimethyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol
PubChem CID121354836
Molecular FormulaC13H24O8
Molecular Weight308.33 g/mol
Exact Mass308.15
IUPAC Name(3S,5R)-2-[(3R,5S)-4,5-dihydroxy-2,6-dimethyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILESCC1OC(C)[C@H](OC2OC(C)[C@H](O)C(O)[C@@H]2O)C(O)[C@@H]1O
InChIInChI=1S/C13H24O8/c1-4-8(15)10(17)12(6(3)19-4)21-13-11(18)9(16)7(14)5(2)20-13/h4-18H,1-3H3/t4?,5?,6?,7-,8+,9?,10?,11-,12-,13?/m0/s1
InChIKeyLCQHHNIAWKFQNE-GQVCFRDESA-N
XLogP-2.27
TPSA128.84 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 5-2.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

(2S,3R,4R,5R,6S)-2-methyl-6-[(2S,3R,4S,5R)-4,5,6-trihydroxy-2-methyloxan-3-yl]oxyoxane-3,4,5-triol
CID 91854438
(2R,3R,4S,5R,6S)-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-methyl-6-[(2R,3R,4R,5S,6R)-4,5,6-trihydroxy-2-methyloxan-3-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 163040774
2-[4,5-dihydroxy-2-methyl-6-(4,5,6-trihydroxy-2-methyloxan-3-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 146507394
(2R,3R,4S,5R,6R)-6-methyl-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2,4,5-triol
CID 91860100
(3R,4R,5R,6S)-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2,4,5-triol
CID 91848231
(3R,4R,5R,6S)-3-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-4,5-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxane-2,4,5-triol
CID 91853821
(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-2-[(2R,3S,4S,5R,6S)-4-hydroxy-6-methoxy-2-methyl-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 163115163
(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
6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxane-2,3,5-triol
CID 12903214
(2S,3R,4S,5R,6R)-2-[(3R,4R,5S,6S)-2,5-dihydroxy-6-methyl-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol
CID 91858037
6-(4,5-dihydroxy-2,6-dimethyloxan-3-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 21018224

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-2-[(3R,5S)-4,5-dihydroxy-2,6-dimethyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol?
The IUPAC name of (3S,5R)-2-[(3R,5S)-4,5-dihydroxy-2,6-dimethyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol (CID 121354836) is (3S,5R)-2-[(3R,5S)-4,5-dihydroxy-2,6-dimethyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol.
What is the SMILES notation for (3S,5R)-2-[(3R,5S)-4,5-dihydroxy-2,6-dimethyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol?
The canonical SMILES for (3S,5R)-2-[(3R,5S)-4,5-dihydroxy-2,6-dimethyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol is CC1OC(C)[C@H](OC2OC(C)[C@H](O)C(O)[C@@H]2O)C(O)[C@@H]1O.
What is the InChIKey of (3S,5R)-2-[(3R,5S)-4,5-dihydroxy-2,6-dimethyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol?
The InChIKey is LCQHHNIAWKFQNE-GQVCFRDESA-N. The full InChI is InChI=1S/C13H24O8/c1-4-8(15)10(17)12(6(3)19-4)21-13-11(18)9(16)7(14)5(2)20-13/h4-18H,1-3H3/t4?,5?,6?,7-,8+,9?,10?,11-,12-,13?/m0/s1.
What are the key properties of (3S,5R)-2-[(3R,5S)-4,5-dihydroxy-2,6-dimethyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol?
(3S,5R)-2-[(3R,5S)-4,5-dihydroxy-2,6-dimethyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol has a molecular weight of 308.33 g/mol, XLogP of -2.27, 2 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-2-[(3R,5S)-4,5-dihydroxy-2,6-dimethyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 121354836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).