ChemSpider 2D Image | 2-(4-(((3S,3'R,4'S,5'S,6'R)-3',4',5'-TRIHYDROXY-6'-(HYDROXYMETHYL)SPIRO(1H-ISOBENZOFURAN-3,2'-TETRAHYDROPYRAN)-5-YL)METHYL)PHENYL)ACETIC ACID | C22H24O8

2-(4-(((3S,3'R,4'S,5'S,6'R)-3',4',5'-TRIHYDROXY-6'-(HYDROXYMETHYL)SPIRO(1H-ISOBENZOFURAN-3,2'-TETRAHYDROPYRAN)-5-YL)METHYL)PHENYL)ACETIC ACID

  • Molecular FormulaC22H24O8
  • Average mass416.421 Da
  • Monoisotopic mass416.147125 Da
  • ChemSpider ID32698384

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(4-{[(1S,3'R,4'S,5'S,6'R)-3',4',5'-Trihydroxy-6'-(hydroxymethyl)-3',4',5',6'-tetrahydro-3H-spiro[2-benzofuran-1,2'-pyran]-6-yl]methyl}phenyl)acetic acid [ACD/IUPAC Name]
(4-{[(1S,3'R,4'S,5'S,6'R)-3',4',5'-Trihydroxy-6'-(hydroxymethyl)-3',4',5',6'-tetrahydro-3H-spiro[2-benzofuran-1,2'-pyran]-6-yl]methyl}phenyl)essigsäure [German] [ACD/IUPAC Name]
2-(4-(((3S,3'R,4'S,5'S,6'R)-3',4',5'-TRIHYDROXY-6'-(HYDROXYMETHYL)SPIRO(1H-ISOBENZOFURAN-3,2'-TETRAHYDROPYRAN)-5-YL)METHYL)PHENYL)ACETIC ACID
Acide (4-{[(1S,3'R,4'S,5'S,6'R)-3',4',5'-trihydroxy-6'-(hydroxyméthyl)-3',4',5',6'-tétrahydro-3H-spiro[2-benzofuran-1,2'-pyran]-6-yl]méthyl}phényl)acétique [French] [ACD/IUPAC Name]
Benzeneacetic acid, 4-[[(1S,3'R,4'S,5'S,6'R)-3',4',5',6'-tetrahydro-3',4',5'-trihydroxy-6'-(hydroxymethyl)spiro[isobenzofuran-1(3H),2'-[2H]pyran]-6-yl]methyl]- [ACD/Index Name]

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

7XFR17ALIV [DBID]
UNII:7XFR17ALIV [DBID]
UNII-7XFR17ALIV [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 693.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 106.7±3.0 kJ/mol
Flash Point: 244.6±25.0 °C
Index of Refraction: 1.694
Molar Refractivity: 104.9±0.4 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 4.03
ACD/LogD (pH 5.5): 1.53
ACD/BCF (pH 5.5): 4.44
ACD/KOC (pH 5.5): 46.65
ACD/LogD (pH 7.4): -0.26
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 137 Å2
Polarizability: 41.6±0.5 10-24cm3
Surface Tension: 86.4±5.0 dyne/cm
Molar Volume: 273.2±5.0 cm3

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