CAS No.74285-86-2,TRIPTOPHENOLIDE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	74285-86-2
Name:	TRIPTOPHENOLIDE
Article Data:	2

Formula:	C₂₀H₂₄O₃
Molecular Weight:	312.409
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;
Density:	1.21 g/cm³
Melting Point:	232-233oC
Boiling Point:	490 °C at 760 mmHg
Flash Point:	202.4 °C
Appearance:	white powder
Risk Codes:	R20/21/22
PSA:	46.53000
LogP:	3.98290

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Specification

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 C₂₀H₂₄O₃and 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