ChemSpider 2D Image | (4aR,5aS,6aR,7aS,11R,12aS,13S,13aR,14aR,16aS)-2,2-Dimethyl-13-(2-naphthylmethoxy)-4a,5a,6,6a,7a,8,11,12a,13,13a,14a,16a-dodecahydro-4H-[1,3]dioxino[5,4-b]oxepino[2'',3'':5',6']pyrano[2',3':5,6]pyrano[ 2,3-f]oxepin-11-yl acetate | C33H38O9

(4aR,5aS,6aR,7aS,11R,12aS,13S,13aR,14aR,16aS)-2,2-Dimethyl-13-(2-naphthylmethoxy)-4a,5a,6,6a,7a,8,11,12a,13,13a,14a,16a-dodecahydro-4H-[1,3]dioxino[5,4-b]oxepino[2'',3'':5',6']pyrano[2',3':5,6]pyrano[ 2,3-f]oxepin-11-yl acetate

  • Molecular FormulaC33H38O9
  • Average mass578.649 Da
  • Monoisotopic mass578.251587 Da
  • ChemSpider ID9562541

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(4aR,5aS,6aR,7aS,11R,12aS,13S,13aR,14aR,16aS)-2,2-Dimethyl-13-(2-naphthylmethoxy)-4a,5a,6,6a,7a,8,11,12a,13,13a,14a,16a-dodecahydro-4H-[1,3]dioxino[5,4-b]oxepino[2'',3'':5',6']pyrano[2',3':5,6]pyrano[ 2,3-f]oxepin-11-yl acetate [ACD/IUPAC Name]
(4aR,5aS,6aR,7aS,11R,12aS,13S,13aR,14aR,16aS)-2,2-Dimethyl-13-(2-naphthylmethoxy)-4a,5a,6,6a,7a,8,11,12a,13,13a,14a,16a-dodecahydro-4H-[1,3]dioxino[5,4-b]oxepino[2'',3'':5',6']pyrano[2',3':5,6]pyrano[ 2,3-f]oxepin-11-yl-acetat [German] [ACD/IUPAC Name]
Acétate de (4aR,5aS,6aR,7aS,11R,12aS,13S,13aR,14aR,16aS)-2,2-diméthyl-13-(2-naphtylméthoxy)-4a,5a,6,6a,7a,8,11,12a,13,13a,14a,16a-dodécahydro-4H-[1,3]dioxino[5,4-b]oxépino[2'',3'':5',6']pyrano[2',3':5 ,6]pyrano[2,3-f]oxépin-11-yle [French] [ACD/IUPAC Name]
D-glycero-D-allo-α-D-gulo-Heptadeca-2,13-dienoseptanose, 5,9:8,12:11,16-trianhydro-2,3,4,10,13,14-hexadeoxy-15,17-O-(1-methylethylidene)-7-O-(2-naphthalenylmethyl)-, acetate [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 689.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 101.0±3.0 kJ/mol
Flash Point: 287.6±31.5 °C
Index of Refraction: 1.616
Molar Refractivity: 154.3±0.4 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 6.54
ACD/LogD (pH 5.5): 5.68
ACD/BCF (pH 5.5): 12291.94
ACD/KOC (pH 5.5): 29440.10
ACD/LogD (pH 7.4): 5.68
ACD/BCF (pH 7.4): 12291.94
ACD/KOC (pH 7.4): 29440.10
Polar Surface Area: 91 Å2
Polarizability: 61.2±0.5 10-24cm3
Surface Tension: 54.9±5.0 dyne/cm
Molar Volume: 441.4±5.0 cm3

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