Myo-inositol dihydrate
PubChem CID
19050520
Structure
Molecular Formula
Synonyms
- myo-inositol dihydrate
- SCHEMBL8837706
- SCHEMBL8837712
Molecular Weight
216.19 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Parent Compound
Component Compounds
Dates
- Create:2007-12-04
- Modify:2024-12-28
Chemical Structure Depiction
3D Conformer of Parent
COD Number
Associated Article
Arnaud Bonnet; William Jones; W. D. Samuel Motherwell. myo-Inositol dihydrate: a redetermination. Acta Crystallographica Section E 2006;62(7):o2902-o2904. DOI: 10.1107/S1600536806022033
Hermann-Mauguin space group symbol
P 1 21/n 1
Hall space group symbol
-P 2yn
Space group number
14
a
6.6099 Å
b
16.6009 Å
c
9.0264 Å
α
90.00 °
β
110.7510 °
γ
90.00 °
Z
4
Z'
1
Residual factor
0.0367
Component
2 x O (Water)
Component
1 x O[C@@H]1[C@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O (Inositol)
cyclohexane-1,2,3,4,5,6-hexol;dihydrate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C6H12O6.2H2O/c7-1-2(8)4(10)6(12)5(11)3(1)9;;/h1-12H;2*1H2
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
BOZYHHCWJBDTCT-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
C1(C(C(C(C(C1O)O)O)O)O)O.O.O
Computed by OEChem 2.3.0 (PubChem release 2021.10.14)
C6H16O8
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
216.19 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
8
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
8
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
216.08451746 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
216.08451746 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
123Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
14
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
104
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
3
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)
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Same Parent, Connectivity Count
Same Parent, Stereo Count
Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=BOZYHHCWJBDTCT-UHFFFAOYSA-N
- Crystallography Open Database (COD)LICENSEAll data in the COD and the database itself are dedicated to the public domain and licensed under the CC0 License. Users of the data should acknowledge the original authors of the structural data.https://creativecommons.org/publicdomain/zero/1.0/
- Springer Nature
- PubChem
- PATENTSCOPE (WIPO)SID 389047143https://pubchem.ncbi.nlm.nih.gov/substance/389047143
CONTENTS