(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-2-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4-bis[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxane-3,4,5-triol

C24H42O19 — CID 135325179

IUPAC(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-2-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4-bis[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxane-3,4,5-triol
SMILESC[C@@H]1OC([C@]2(O)[C@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@H](CO)[C@H](O)[C@@]2(O)C2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C24H42O19/c1-5-9(27)11(29)14(32)19(39-5)23(37)18(35)8(4-26)42-22(43-17-7(3-25)41-21(36)16(34)13(17)31)24(23,38)20-15(33)12(30)10(28)6(2)40-20/h5-22,25-38H,3-4H2,1-2H3/t5-,6-,7+,8+,9+,10+,11+,12+,13+,14-,15-,16+,17+,18-,19?,20?,21?,22-,23+,24-/m0/s1
InChIKeyCHBFYWPUOKVKDY-CGFAGTGCSA-N
MW634.58 g/mol
LogP-8.92
Rot. Bonds6

About (2S,3R,4R,5S,6R)-6-(hydroxymethyl)-2-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4-bis[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxane-3,4,5-triol

(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-2-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4-bis[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxane-3,4,5-triol (PubChem CID 135325179) has the molecular formula C24H42O19 and a molecular weight of 634.58 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-6-(hydroxymethyl)-2-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4-bis[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-2-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4-bis[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxane-3,4,5-triol
PubChem CID135325179
Molecular FormulaC24H42O19
Molecular Weight634.58 g/mol
Exact Mass634.23
IUPAC Name(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-2-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4-bis[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxane-3,4,5-triol
SMILESC[C@@H]1OC([C@]2(O)[C@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@H](CO)[C@H](O)[C@@]2(O)C2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C24H42O19/c1-5-9(27)11(29)14(32)19(39-5)23(37)18(35)8(4-26)42-22(43-17-7(3-25)41-21(36)16(34)13(17)31)24(23,38)20-15(33)12(30)10(28)6(2)40-20/h5-22,25-38H,3-4H2,1-2H3/t5-,6-,7+,8+,9+,10+,11+,12+,13+,14-,15-,16+,17+,18-,19?,20?,21?,22-,23+,24-/m0/s1
InChIKeyCHBFYWPUOKVKDY-CGFAGTGCSA-N
XLogP-8.92
TPSA329.37 Ų
H-Bond Donors14
H-Bond Acceptors19
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500634.58
LogP ≤ 5-8.92
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1019

Analyze (2S,3R,4R,5S,6R)-6-(hydroxymethyl)-2-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4-bis[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-6-(hydroxymethyl)-2-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4-bis[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-6-(hydroxymethyl)-2-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4-bis[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxane-3,4,5-triol (CID 135325179) is (2S,3R,4R,5S,6R)-6-(hydroxymethyl)-2-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4-bis[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-6-(hydroxymethyl)-2-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4-bis[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-6-(hydroxymethyl)-2-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4-bis[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxane-3,4,5-triol is C[C@@H]1OC([C@]2(O)[C@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@H](CO)[C@H](O)[C@@]2(O)C2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,4R,5S,6R)-6-(hydroxymethyl)-2-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4-bis[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxane-3,4,5-triol?
The InChIKey is CHBFYWPUOKVKDY-CGFAGTGCSA-N. The full InChI is InChI=1S/C24H42O19/c1-5-9(27)11(29)14(32)19(39-5)23(37)18(35)8(4-26)42-22(43-17-7(3-25)41-21(36)16(34)13(17)31)24(23,38)20-15(33)12(30)10(28)6(2)40-20/h5-22,25-38H,3-4H2,1-2H3/t5-,6-,7+,8+,9+,10+,11+,12+,13+,14-,15-,16+,17+,18-,19?,20?,21?,22-,23+,24-/m0/s1.
What are the key properties of (2S,3R,4R,5S,6R)-6-(hydroxymethyl)-2-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4-bis[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-2-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4-bis[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxane-3,4,5-triol has a molecular weight of 634.58 g/mol, XLogP of -8.92, 6 rotatable bonds, 14 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-6-(hydroxymethyl)-2-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4-bis[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxane-3,4,5-triol is sourced from PubChem (CID 135325179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).