1E2

(2S)-3-(acetyloxy)-2-hydroxypropyl 6-deoxy-6-sulfo-beta-D-glucopyranoside

Created:	2012-12-18
Last modified:	2013-04-17

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1 entries where 1E2 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	43
Chiral Atom Count	6
Bond Count	43
Aromatic Bond Count	0

2D diagram of 1E2

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Chemical Component Summary
Name	(2S)-3-(acetyloxy)-2-hydroxypropyl 6-deoxy-6-sulfo-beta-D-glucopyranoside
Systematic Name (OpenEye OEToolkits)	[(2S,3S,4S,5R,6R)-6-[(2S)-3-acetyloxy-2-oxidanyl-propoxy]-3,4,5-tris(oxidanyl)oxan-2-yl]methanesulfonic acid
Formula	C₁₁ H₂₀ O₁₁ S
Molecular Weight	360.335
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(=O)(O)CC1OC(OCC(O)COC(=O)C)C(O)C(O)C1O
SMILES	CACTVS	3.370	CC(=O)OC[CH](O)CO[CH]1O[CH](C[S](O)(=O)=O)[CH](O)[CH](O)[CH]1O
SMILES	OpenEye OEToolkits	1.7.6	CC(=O)OCC(COC1C(C(C(C(O1)CS(=O)(=O)O)O)O)O)O
Canonical SMILES	CACTVS	3.370	CC(=O)OC[C@@H](O)CO[C@@H]1O[C@H](C[S](O)(=O)=O)[C@@H](O)[C@H](O)[C@H]1O
Canonical SMILES	OpenEye OEToolkits	1.7.6	CC(=O)OC[C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CS(=O)(=O)O)O)O)O)O
InChI	InChI	1.03	InChI=1S/C11H20O11S/c1-5(12)20-2-6(13)3-21-11-10(16)9(15)8(14)7(22-11)4-23(17,18)19/h6-11,13-16H,2-4H2,1H3,(H,17,18,19)/t6-,7-,8-,9+,10-,11-/m1/s1
InChIKey	InChI	1.03	GWOURQAWIHLHOD-MPVQUNCYSA-N

Related Resource References

Resource Name	Reference
PubChem	137347954

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