Name: 5-O-Methyl-myo-inositol
SKU: 523-92-2

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Basic Information

Molecular Structure:
CAS No.:	523-92-2
Name:	5-O-Methyl-myo-inositol
Article Data:	20

Formula:	C₇H₁₄O₆
Molecular Weight:	194.185
Synonyms:	Inositol,5-O-methyl-, myo- (8CI);Sequoyitol (6CI,7CI);5-O-Methyl-myo-inositol;Sequoyit;
EINECS:	208-352-9
Density:	1.56g/cm³
Boiling Point:	317.2°C at 760mmHg
Flash Point:	145.6°C
PSA:	110.38000
LogP:	-3.18050

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Specification

The Sequoyitol, with CAS registry number 523-92-2, belongs to the following product categories: Anthraquinones, Hydroquinones and Quinones. Its systematic name and IUPAC name are the same, which is (1R,2S,3r,4R,5S,6r)-6-methoxycyclohexane-1,2,3,4,5-pentol. And its EINECS is 208-352-9.

Physical properties about this chemical are: (1)ACD/LogP: -2.12; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -1; (4)ACD/LogD (pH 7.4): -1; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 9; (8)ACD/KOC (pH 7.4): 9; (9)#H bond acceptors: 6; (10)#H bond donors: 5; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 110.38 Å²; (13)Index of Refraction: 1.588; (14)Molar Refractivity: 41.691 cm³; (15)Molar Volume: 123.812 cm3; (16)Polarizability: 16.528 10^-24cm³; (17)Surface Tension: 83.195 dyne/cm; (18)Enthalpy of Vaporization: 64.754 kJ/mol; (19)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H]1OC
(2)InChI: InChI=1/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3+,4-,5-,6+,7+
(3)InChIKey: DSCFFEYYQKSRSV-GWJPIIGYBP
(4)Std. InChI: InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3+,4-,5-,6+,7+
(5)Std. InChIKey: DSCFFEYYQKSRSV-GWJPIIGYSA-N