Basic Information | Post buying leads | Suppliers | Cas Database |
Name |
Triptophenolide |
EINECS | N/A |
CAS No. | 74285-86-2 | Density | 1.21 g/cm3 |
PSA | 46.53000 | LogP | 3.98290 |
Solubility | N/A | Melting Point |
232-233oC |
Formula | C20H24O3 | Boiling Point | 490 °C at 760 mmHg |
Molecular Weight | 312.409 | Flash Point | 202.4 °C |
Transport Information | N/A | Appearance | white powder |
Safety | Risk Codes | R20/21/22 | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
Phenanthro[1,2-c]furan-1(3H)-one,3b,4,5,9b,10,11-hexahydro-6-hydroxy-9b-methyl-7-(1-methylethyl)-, (3bR-trans)-;(+)-Triptophenolide;Hypolide;Triptophenolide; |
Article Data | 2 |
The systematic name of Triptophenolide is (3bR,9bS)-6-hydroxy-9b-methyl-7-(propan-2-yl)-3b,4,5,9b,10,11-hexahydrophenanthro[1,2-c]furan-1(3H)-one. With the CAS registry number 74285-86-2, it is also named as Phenanthro(1,2-c)furan-1(3H)-one, 3b,4,5,9b,10,11-hexahydro-6-hydroxy-9b-methyl-7-(1-methylethyl)-, (3bR-trans)-. The product's category is Heterocycles. In addition, its molecular formula is C20H24O3 and molecular weight is 312.4.
The other characteristics of Triptophenolide can be summarized as: (1)ACD/LogP: 3.92; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.92; (4)ACD/LogD (pH 7.4): 3.92; (5)ACD/BCF (pH 5.5): 561.76; (6)ACD/BCF (pH 7.4): 561.43; (7)ACD/KOC (pH 5.5): 3233.92; (8)ACD/KOC (pH 7.4): 3232.03; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 35.53 Å2; (13)Index of Refraction: 1.603; (14)Molar Refractivity: 88.24 cm3; (15)Molar Volume: 256.7 cm3; (16)Polarizability: 34.98×10-24cm3; (17)Surface Tension: 50.8 dyne/cm; (18)Density: 1.21 g/cm3; (19)Flash Point: 202.4 °C; (20)Enthalpy of Vaporization: 78.52 kJ/mol; (21)Boiling Point: 490 °C at 760 mmHg; (22)Vapour Pressure: 3.16E-10 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: O=C\1OC/C3=C/1CC[C@@]4(c2ccc(c(O)c2CC[C@@H]34)C(C)C)C
(2)InChI: InChI=1/C20H24O3/c1-11(2)12-4-6-16-14(18(12)21)5-7-17-15-10-23-19(22)13(15)8-9-20(16,17)3/h4,6,11,17,21H,5,7-10H2,1-3H3/t17-,20+/m0/s1
(3)InChIKey: KPXIBWGPZSPABK-FXAWDEMLBT
(4)Std. InChI: InChI=1S/C20H24O3/c1-11(2)12-4-6-16-14(18(12)21)5-7-17-15-10-23-19(22)13(15)8-9-20(16,17)3/h4,6,11,17,21H,5,7-10H2,1-3H3/t17-,20+/m0/s1
(5)Std. InChIKey: KPXIBWGPZSPABK-FXAWDEMLSA-N