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10094-62-9

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Basic Information
CAS No.: 10094-62-9
Name: A-D-GLUCOHEPTONIC ACID SODIUM
Molecular Structure:
Molecular Structure of 10094-62-9 (A-D-GLUCOHEPTONIC ACID SODIUM)
Formula: C7H17NaO10
Molecular Weight: 284.19365
Synonyms: D-a-Glucoheptonic acid, sodium salt,dihydrate;Sodium D-glycero-D-gulo-heptonate dihydrate;Sodium D-a-glucoheptonate dihydrate;
EINECS: 250-480-2
Boiling Point: 727.8 °C at 760 mmHg
Flash Point: 407.9 °C
PSA: 179.97000
LogP: -5.59550
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Specification

The D-glycero-D-gulo-Heptonicacid, monosodium salt, dihydrate (8CI,9CI), with the CAS registry number 10094-62-9, is also known as Sodium D-alpha-glucoheptonate dihydrate. This chemical's molecular formula is C7H17NaO10 and molecular weight is 284.19365. Its IUPAC name is called sodium (2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate dihydrate.

Physical properties of D-glycero-D-gulo-Heptonicacid, monosodium salt, dihydrate (8CI,9CI): (1)ACD/LogP: -4.07; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -6.79; (4)ACD/LogD (pH 7.4): -7.77; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 8; (10)#H bond donors: 7; (11)#Freely Rotating Bonds: 12; (12)Flash Point: 407.9 °C; (13)Enthalpy of Vaporization: 121.34 kJ/mol; (14)Boiling Point: 727.8 °C at 760 mmHg; (15)Vapour Pressure: 1.87E-24 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C(C(C(C(C(C(C(=O)[O-])O)O)O)O)O)O.O.O.[Na+]
(2)Isomeric SMILES: C([C@H]([C@H]([C@@H]([C@H]([C@H](C(=O)[O-])O)O)O)O)O)O.O.O.[Na+]
(3)InChI: InChI=1S/C7H14O8.Na.2H2O/c8-1-2(9)3(10)4(11)5(12)6(13)7(14)15;;;/h2-6,8-13H,1H2,(H,14,15);;2*1H2/q;+1;;/p-1/t2-,3-,4+,5-,6-;;;/m1.../s1
(4)InChIKey: JAQDQRUFGHWSGO-FBNUBEQJSA-M