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(2R,3R,5S,6R)-2,3,4,5,6-Pentahydroxycyclohexyl alpha-D-galactopyranoside--water (1/2)

CAS Number: 16908-86-4
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OC[C@H]([C@@H]([C@@H]([C@H]1O)O)O)O[C@@H]1OC([C@@H]([C@@H](C([C@@H]1O)O)O)O)[C@@H]1O.O.O
Molecule Information
Mutagenic: none Tumorigenic: none Irritant: none
Formula
C12H22O11.H2O.H2O
Molecular Weight
342.296
Drug-likeness
-8.1838
CAS
16908-86-4
InChI key
HGCURVXTXVAIIR-WXNRPKFHSA-N
SMILES
OC[C@H]([C@@H]([C@@H]([C@H]1O)O)O)O[C@@H]1OC([C@@H]([C@@H](C([C@@H]1O)O)O)O)[C@@H]1O.O.O
ChemrytIQ
ChemrytIQ

CAS Information Snapshot

1 database item
Mutagenic
none
Tumorigenic
none
Handling Watch
Irritant: none | Reproductive effective: none
PropertyValue
CAS Number 16908-86-4
Molecule Name (2R,3R,5S,6R)-2,3,4,5,6-Pentahydroxycyclohexyl alpha-D-galactopyranoside--water (1/2)
Molecular Formula C12H22O11.H2O.H2O
SMILES OC[C@H]([C@@H]([C@@H]([C@H]1O)O)O)O[C@@H]1OC([C@@H]([C@@H](C([C@@H]1O)O)O)O)[C@@H]1O.O.O
InChI InChI=1S/C12H22O11.2H2O/c13-1-2-3(14)4(15)10(21)12(22-2)23-11-8(19)6(17)5(16)7(18)9(11)20;;/h2-21H,1H2;2*1H2/t2-,3-,4-,5?,6+,7+,8-,9-,10-,11?,12-;;/m1../s1
InChI Key HGCURVXTXVAIIR-WXNRPKFHSA-N
CanonicalSyTyLFy efe2dc096f1072e7
TotalMolweight 378.325
Molecular Weight 342.296
MonoisotopicMass 342.116215
CLogP -4.8977
CLogS 0.544
H Acceptors 11
H Donors 9
TotalSurfaceArea 214.91
Relative PSA 0.64166
PolarSurfaceArea 200.53
Drug-likeness -8.1838
Mutagenic none
Tumorigenic none
Reproductive Effective none
Irritant none
Shape Index 0.47826
Molecula Flexibility 0.3446
Molecular Complexity 0.83928
Fragments 3
Non HAtoms 23
NonCHAtoms 11
Electronegative Atoms 11
StereoCenters 11
Rotatable Bond 3
Rings Closures 2
Small Rings 2
Sp3Atoms 23
StereoCon unknown chirality

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