6-methyl-2-(2,4,5-trihydroxy-6-methyloxan-3-yl)oxyoxepane-3,4,5-triol

C13H24O9 — CID 138604821

IUPAC6-methyl-2-(2,4,5-trihydroxy-6-methyloxan-3-yl)oxyoxepane-3,4,5-triol
SMILESCC1COC(OC2C(O)OC(C)C(O)C2O)C(O)C(O)C1O
InChIInChI=1S/C13H24O9/c1-4-3-20-13(10(18)8(16)6(4)14)22-11-9(17)7(15)5(2)21-12(11)19/h4-19H,3H2,1-2H3
InChIKeyAFAAWKIMLVXPIZ-UHFFFAOYSA-N
MW324.33 g/mol
LogP-3.09
Rot. Bonds2

About 6-methyl-2-(2,4,5-trihydroxy-6-methyloxan-3-yl)oxyoxepane-3,4,5-triol

6-methyl-2-(2,4,5-trihydroxy-6-methyloxan-3-yl)oxyoxepane-3,4,5-triol (PubChem CID 138604821) has the molecular formula C13H24O9 and a molecular weight of 324.33 g/mol. Its IUPAC name is 6-methyl-2-(2,4,5-trihydroxy-6-methyloxan-3-yl)oxyoxepane-3,4,5-triol.

Molecular Properties

Compound Name6-methyl-2-(2,4,5-trihydroxy-6-methyloxan-3-yl)oxyoxepane-3,4,5-triol
PubChem CID138604821
Molecular FormulaC13H24O9
Molecular Weight324.33 g/mol
Exact Mass324.14
IUPAC Name6-methyl-2-(2,4,5-trihydroxy-6-methyloxan-3-yl)oxyoxepane-3,4,5-triol
SMILESCC1COC(OC2C(O)OC(C)C(O)C2O)C(O)C(O)C1O
InChIInChI=1S/C13H24O9/c1-4-3-20-13(10(18)8(16)6(4)14)22-11-9(17)7(15)5(2)21-12(11)19/h4-19H,3H2,1-2H3
InChIKeyAFAAWKIMLVXPIZ-UHFFFAOYSA-N
XLogP-3.09
TPSA149.07 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.33
LogP ≤ 5-3.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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Related Compounds

(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
(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxane-2,4,5-triol
CID 91853985
(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
(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
(3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxane-2,4,5-triol
CID 91846412
(2R,3R,4R,5S,6S)-4-[(2S,3R,4R,5S,6S)-5-hydroxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxane-2,3,5-triol
CID 91852203
(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,5R)-2-[(2R,3R,4R,5R,6S)-6-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-2-methoxy-6-methyloxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxyoxane-3,4,5-triol
CID 162948335
6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxane-2,3,5-triol
CID 12903214
(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

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-(2,4,5-trihydroxy-6-methyloxan-3-yl)oxyoxepane-3,4,5-triol?
The IUPAC name of 6-methyl-2-(2,4,5-trihydroxy-6-methyloxan-3-yl)oxyoxepane-3,4,5-triol (CID 138604821) is 6-methyl-2-(2,4,5-trihydroxy-6-methyloxan-3-yl)oxyoxepane-3,4,5-triol.
What is the SMILES notation for 6-methyl-2-(2,4,5-trihydroxy-6-methyloxan-3-yl)oxyoxepane-3,4,5-triol?
The canonical SMILES for 6-methyl-2-(2,4,5-trihydroxy-6-methyloxan-3-yl)oxyoxepane-3,4,5-triol is CC1COC(OC2C(O)OC(C)C(O)C2O)C(O)C(O)C1O.
What is the InChIKey of 6-methyl-2-(2,4,5-trihydroxy-6-methyloxan-3-yl)oxyoxepane-3,4,5-triol?
The InChIKey is AFAAWKIMLVXPIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O9/c1-4-3-20-13(10(18)8(16)6(4)14)22-11-9(17)7(15)5(2)21-12(11)19/h4-19H,3H2,1-2H3.
What are the key properties of 6-methyl-2-(2,4,5-trihydroxy-6-methyloxan-3-yl)oxyoxepane-3,4,5-triol?
6-methyl-2-(2,4,5-trihydroxy-6-methyloxan-3-yl)oxyoxepane-3,4,5-triol has a molecular weight of 324.33 g/mol, XLogP of -3.09, 2 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-(2,4,5-trihydroxy-6-methyloxan-3-yl)oxyoxepane-3,4,5-triol is sourced from PubChem (CID 138604821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).