GlyTouCan:G90054LR

C12H22O11 — CID 86575080

IUPAC(2S,4R,5R,6S)-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,4,5-triol
SMILESC([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OC2[C@@H]([C@H]([C@@H](O[C@@H]2O)CO)O)O)O)O)O)O
InChIInChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4+,5+,6-,7-,8+,9-,10?,11-,12+/m0/s1
InChIKeyHIWPGCMGAMJNRG-YKFBMNRJSA-N
MW342.30 g/mol
LogP-4.20
Rot. Bonds4

About GlyTouCan:G90054LR

GlyTouCan:G90054LR (PubChem CID 86575080) has the molecular formula C12H22O11 and a molecular weight of 342.30 g/mol. Its IUPAC name is (2S,4R,5R,6S)-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,4,5-triol.

Molecular Properties

Compound NameGlyTouCan:G90054LR
PubChem CID86575080
Molecular FormulaC12H22O11
Molecular Weight342.30 g/mol
Exact Mass342.12
IUPAC Name(2S,4R,5R,6S)-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,4,5-triol
SMILESC([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OC2[C@@H]([C@H]([C@@H](O[C@@H]2O)CO)O)O)O)O)O)O
InChIInChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4+,5+,6-,7-,8+,9-,10?,11-,12+/m0/s1
InChIKeyHIWPGCMGAMJNRG-YKFBMNRJSA-N
XLogP-4.20
TPSA190.00 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms23
Complexity382

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500342.30
LogP ≤ 5-4.20
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

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Related Compounds

Sucrose
CID 5988
D-Glucose
CID 5793
Lactitol
CID 157355
alpha-D-Mannan
CID 25147451
D-Galactose
CID 6036
Trehalose
CID 7427
Lactulose
CID 11333
Hexose
CID 206
Beta-D-Glucose
CID 64689
(+)-Lactose
CID 440995
Maltitol
CID 493591
beta-D-Galactopyranose
CID 439353

Frequently Asked Questions

What is the IUPAC name of GlyTouCan:G90054LR?
The IUPAC name of GlyTouCan:G90054LR (CID 86575080) is (2S,4R,5R,6S)-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,4,5-triol.
What is the SMILES notation for GlyTouCan:G90054LR?
The canonical SMILES for GlyTouCan:G90054LR is C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OC2[C@@H]([C@H]([C@@H](O[C@@H]2O)CO)O)O)O)O)O)O.
What is the InChIKey of GlyTouCan:G90054LR?
The InChIKey is HIWPGCMGAMJNRG-YKFBMNRJSA-N. The full InChI is InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4+,5+,6-,7-,8+,9-,10?,11-,12+/m0/s1.
What are the key properties of GlyTouCan:G90054LR?
GlyTouCan:G90054LR has a molecular weight of 342.30 g/mol, XLogP of -4.20, 4 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for GlyTouCan:G90054LR is sourced from PubChem (CID 86575080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).