calcium;hexane-1,2,3,4,5,6-hexol;dichloride;dihydrate

C6H18CaCl2O8 — CID 175024870

IUPACcalcium;hexane-1,2,3,4,5,6-hexol;dichloride;dihydrate
SMILESO.O.OCC(O)C(O)C(O)C(O)CO.[Ca+2].[Cl-].[Cl-]
InChIInChI=1S/C6H14O6.Ca.2ClH.2H2O/c7-1-3(9)5(11)6(12)4(10)2-8;;;;;/h3-12H,1-2H2;;2*1H;2*1H2/q;+2;;;;/p-2
InChIKeyIFKMBUYTPCPIAR-UHFFFAOYSA-L
MW329.19 g/mol
LogP-11.61
Rot. Bonds5

About calcium;hexane-1,2,3,4,5,6-hexol;dichloride;dihydrate

calcium;hexane-1,2,3,4,5,6-hexol;dichloride;dihydrate (PubChem CID 175024870) has the molecular formula C6H18CaCl2O8 and a molecular weight of 329.19 g/mol. Its IUPAC name is calcium;hexane-1,2,3,4,5,6-hexol;dichloride;dihydrate.

Molecular Properties

Compound Namecalcium;hexane-1,2,3,4,5,6-hexol;dichloride;dihydrate
PubChem CID175024870
Molecular FormulaC6H18CaCl2O8
Molecular Weight329.19 g/mol
Exact Mass328.00
IUPAC Namecalcium;hexane-1,2,3,4,5,6-hexol;dichloride;dihydrate
SMILESO.O.OCC(O)C(O)C(O)C(O)CO.[Ca+2].[Cl-].[Cl-]
InChIInChI=1S/C6H14O6.Ca.2ClH.2H2O/c7-1-3(9)5(11)6(12)4(10)2-8;;;;;/h3-12H,1-2H2;;2*1H;2*1H2/q;+2;;;;/p-2
InChIKeyIFKMBUYTPCPIAR-UHFFFAOYSA-L
XLogP-11.61
TPSA184.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.19
LogP ≤ 5-11.61
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze calcium;hexane-1,2,3,4,5,6-hexol;dichloride;dihydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

alumane;(2S,3S,4S,5S)-hexane-1,2,3,4,5,6-hexol;hydrate
CID 173000212
(2S,3S,4S,5S)-hexane-1,2,3,4,5,6-hexol;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 135394797
(2R,5S)-hexane-1,2,3,4,5,6-hexol
CID 88909362
(2R,3S,4S,5R)-hexane-1,2,3,4,5,6-hexol;(2R,3S,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 87912891
(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;zinc
CID 88619828
(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;iron
CID 173421469
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;methane
CID 155195650
CID 87266813
CID 87266813
(3R,5R,6R)-heptane-1,2,3,4,5,6,7-heptol
CID 87483282
CID 158428296
CID 158428296
(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;methane
CID 159810925
(2R,3S,4R,5R)-1-alumanylhexane-1,2,3,4,5,6-hexol;hydrate
CID 174845924

Frequently Asked Questions

What is the IUPAC name of calcium;hexane-1,2,3,4,5,6-hexol;dichloride;dihydrate?
The IUPAC name of calcium;hexane-1,2,3,4,5,6-hexol;dichloride;dihydrate (CID 175024870) is calcium;hexane-1,2,3,4,5,6-hexol;dichloride;dihydrate.
What is the SMILES notation for calcium;hexane-1,2,3,4,5,6-hexol;dichloride;dihydrate?
The canonical SMILES for calcium;hexane-1,2,3,4,5,6-hexol;dichloride;dihydrate is O.O.OCC(O)C(O)C(O)C(O)CO.[Ca+2].[Cl-].[Cl-].
What is the InChIKey of calcium;hexane-1,2,3,4,5,6-hexol;dichloride;dihydrate?
The InChIKey is IFKMBUYTPCPIAR-UHFFFAOYSA-L. The full InChI is InChI=1S/C6H14O6.Ca.2ClH.2H2O/c7-1-3(9)5(11)6(12)4(10)2-8;;;;;/h3-12H,1-2H2;;2*1H;2*1H2/q;+2;;;;/p-2.
What are the key properties of calcium;hexane-1,2,3,4,5,6-hexol;dichloride;dihydrate?
calcium;hexane-1,2,3,4,5,6-hexol;dichloride;dihydrate has a molecular weight of 329.19 g/mol, XLogP of -11.61, 5 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;hexane-1,2,3,4,5,6-hexol;dichloride;dihydrate is sourced from PubChem (CID 175024870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).