Ads on ChemSpider

ChemZoo Consultancy Services

SKS Science Products

Place Your Ad Here

This record is deprecated and may be removed soon.

Please login to be able to add spectra, identifiers, links and publications.

Comments
Image
Spectrum
CIF
Description
Format: Insert the DOI number only, not the DOI prefix.
Enter 10.1021/ol702040y not DOI: 10.1021/ol702040y
Use lookup button to fetch DOI record.

Click OK to accept, Cancel to reject fetch result.

OK Cancel
Add:

Inherent Properties, Identifiers and References

ChemSpider ID:	13527743
Empirical Formula:	C₆H₁₄O₁₁P₂
Molecular Weight:	324.1163
Nominal Mass:	324 Da
Average Mass:	324.1163 Da
Monoisotopic Mass:	324.001133 Da

Systematic Name:

(2,3,4,5-tetrahydroxy-6-oxo-1-phosphono-hexyl)phosphonic acid

SMILES:

OC(C(P(=O)(O)O)P(O)(O)=O)C(O)C(O)C(O)C=O

InChI:

InChIKey:

-

(Details...)

Predicted Properties

LogP:		# of Rule of 5 Violations:	2
ACD/LogD (pH 5.5):		ACD/LogD (pH 7.4):
ACD/BCF (pH 5.5):	1	ACD/BCF (pH 7.4):	1
ACD/KOC (pH 5.5):	1	ACD/KOC (pH 7.4):	1
#H bond acceptors:	11	#H bond donors:	8
#Freely Rotating Bonds:	11	Polar Surface Area:	232.67 Å²
Index of Refraction:	1.639	Molar Refractivity:	55.85 cm³
Molar Volume:	155.1 cm³	Polarizability:	22.14 10^-24cm³
Surface Tension:	152 dyne/cm	Density:	2.089 g/cm³
Flash Point:	499.9 °C	Enthalpy of Vaporization:	149.04 kJ/mol
Boiling Point:	902.9 °C at 760 mmHg	Vapour Pressure:	0 mmHg at 25°C