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- 3 of 5 defined stereocentres

(2R,4S,5S)-6-(iodomethyl)tetrahydropyran-2,3,4,5-tetrol

ChemSpider ID: 24682765
Molecular Formula: C₆H₁₁IO₅
Average mass: 290.053009 Da
Monoisotopic mass: 289.965118 Da
Systematic name

(2R,4S,5S)-6-(iodomethyl)tetrahydropyran-2,3,4,5-tetrol
SMILES and InChIs

SMILES:

C(C1[C@H]([C@@H](C([C@@H](O1)O)O)O)O)I Copied

Std. InChI:

InChI=1S/C6H11IO5/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-6,8-11H,1H2/t2?,3-,4+,5?,6-/m1/s1 Copied

Std. InChIKey:

HOPLQCPVSBDZRN-OOMLUFPTSA-N Copied
Cite this record
CSID:24682765, http://www.chemspider.com/Chemical-Structure.24682765.html (accessed 06:55, May 25, 2012) Copied

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Properties

Predicted - ACD/Labs
Predicted - ChemAxon

Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

ACD/LogP:	-0.613	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	-0.61	ACD/LogD (pH 7.4):	-0.61
ACD/BCF (pH 5.5):	1.00	ACD/BCF (pH 7.4):	1.00
ACD/KOC (pH 5.5):	11.05	ACD/KOC (pH 7.4):	11.05
#H bond acceptors:	5	#H bond donors:	4
#Freely Rotating Bonds:	5	Polar Surface Area:	90.15 Å²
Index of Refraction:	1.705	Molar Refractivity:	48.689 cm³
Molar Volume:	125.336 cm³	Polarizability:	19.302 10^-24cm³
Surface Tension:	75.963996887207 dyne/cm	Density:	2.314 g/cm³
Flash Point:	209.348 °C	Enthalpy of Vaporization:	78.159 kJ/mol
Boiling Point:	422.545 °C at 760 mmHg	Vapour Pressure:	0 mmHg at 25°C

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