CAS No.115250-38-9,(2R,3S,4S,5S)-5-Hydroxy-2,3,4-tris(phenylmethoxy)-5-[(phenylmethoxy)methyl]-cyclohexanone Suppliers

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Basic Information

Molecular Structure:
CAS No.:	115250-38-9
Name:	(2R,3S,4S,5S)-5-Hydroxy-2,3,4-tris(phenylmethoxy)-5-[(phenylmethoxy)methyl]-cyclohexanone
Article Data:	9

Formula:	C₃₅H₃₆O₆
Molecular Weight:	552.667
Synonyms:	Cyclohexanone,5-hydroxy-2,3,4-tris(phenylmethoxy)-5-[(phenylmethoxy)methyl]-, [2R-(2a,3b,4a,5a)]-;(2R,3S,4S,5S)-5-Hydroxy-2,3,4-tris(phenylmethoxy)-5-[(phenylmethoxy)methyl]-cyclohexanone;
Density:	1.232 g/cm³
Melting Point:	84-85 °C
Boiling Point:	681.917 °C at 760 mmHg
Flash Point:	214.079 °C
PSA:	74.22000
LogP:	5.66330

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Specification

The CAS register number of (2R,3S,4S,5S)-5-Hydroxy-2,3,4-tris(phenylmethoxy)-5-[(phenylmethoxy)methyl]-cyclohexanone is 115250-38-9. It also can be called as Cyclohexanone,5-hydroxy-2,3,4-tris(phenylmethoxy)-5-[(phenylmethoxy)methyl]-, (2R,3S,4S,5S)- and the systematic name about this chemical is (2R,3S,4S,5S)-2,3,4-tris(benzyloxy)-5-[(benzyloxy)methyl]-5-hydroxycyclohexanone. The molecular formula about this chemical is C₃₅H₃₆O₆and the molecular weight is 552.66.

Physical properties about (2R,3S,4S,5S)-5-Hydroxy-2,3,4-tris(phenylmethoxy)-5-[(phenylmethoxy)methyl]-cyclohexanone are: (1)ACD/LogP: 6.77; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 8; (4)ACD/LogD (pH 7.4): 8; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 952904; (8)ACD/KOC (pH 7.4): 952890; (9)#H bond acceptors: 6; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 14; (12)Polar Surface Area: 74.22Å²; (13)Index of Refraction: 1.624; (14)Molar Refractivity: 158.344 cm³; (15)Molar Volume: 448.486 cm³; (16)Polarizability: 62.772x10^-24cm³; (17)Surface Tension: 56.605 dyne/cm; (18)Enthalpy of Vaporization: 105.082 kJ/mol; (19)Boiling Point: 681.917 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C5C[C@](O)(COCc1ccccc1)[C@@H](OCc2ccccc2)[C@H](OCc3ccccc3)[C@H]5OCc4ccccc4
(2)InChI: InChI=1/C35H36O6/c36-31-21-35(37,26-38-22-27-13-5-1-6-14-27)34(41-25-30-19-11-4-12-20-30)33(40-24-29-17-9-3-10-18-29)32(31)39-23-28-15-7-2-8-16-28/h1-20,32-34,37H,21-26H2/t32-,33+,34-,35-/m0/s1
(3)InChIKey: JWXHKWBUBUUEFP-SNSGHMKVBG
(4)Std. InChI: InChI=1S/C35H36O6/c36-31-21-35(37,26-38-22-27-13-5-1-6-14-27)34(41-25-30-19-11-4-12-20-30)33(40-24-29-17-9-3-10-18-29)32(31)39-23-28-15-7-2-8-16-28/h1-20,32-34,37H,21-26H2/t32-,33+,34-,35-/m0/s1
(5)Std. InChIKey: JWXHKWBUBUUEFP-SNSGHMKVSA-N