(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

C12H22O9 — CID 91854438

IUPAC(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
SMILESC[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)C(O)O[C@H]2C)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C12H22O9/c1-3-5(13)6(14)9(17)12(20-3)21-10-4(2)19-11(18)8(16)7(10)15/h3-18H,1-2H3/t3-,4-,5-,6+,7-,8+,9+,10-,11?,12-/m0/s1
InChIKeyCBMZDPBVDFEWRY-HPVPJUFISA-N
MW310.30 g/mol
LogP-3.34
Rot. Bonds2

About (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

(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 (PubChem CID 91854438) has the molecular formula C12H22O9 and a molecular weight of 310.30 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID91854438
Molecular FormulaC12H22O9
Molecular Weight310.30 g/mol
Exact Mass310.13
IUPAC Name(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
SMILESC[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)C(O)O[C@H]2C)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C12H22O9/c1-3-5(13)6(14)9(17)12(20-3)21-10-4(2)19-11(18)8(16)7(10)15/h3-18H,1-2H3/t3-,4-,5-,6+,7-,8+,9+,10-,11?,12-/m0/s1
InChIKeyCBMZDPBVDFEWRY-HPVPJUFISA-N
XLogP-3.34
TPSA149.07 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.30
LogP ≤ 5-3.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Related Compounds

(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
(3S,5R)-2-[(3R,5S)-4,5-dihydroxy-2,6-dimethyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 121354836
(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
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
(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,3S,4S,5R,6R)-4-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-6-methyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxane-2,3,5-triol
CID 91851139
(2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2S,3R,4S,5R)-4,5,6-trihydroxy-2-methyloxan-3-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol
CID 91861088
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)C(O)O[C@H]2C)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (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?
The InChIKey is CBMZDPBVDFEWRY-HPVPJUFISA-N. The full InChI is InChI=1S/C12H22O9/c1-3-5(13)6(14)9(17)12(20-3)21-10-4(2)19-11(18)8(16)7(10)15/h3-18H,1-2H3/t3-,4-,5-,6+,7-,8+,9+,10-,11?,12-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 310.30 g/mol, XLogP of -3.34, 2 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 91854438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).