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| CAS No.: | 54328-09-5 |
|---|---|
| Name: | Protopseudohypericin |
| Molecular Structure: | |
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| Formula: | C30H18O9 |
| Molecular Weight: | 522.46 |
| Synonyms: | Protopseudohypericin;1,3,4,6,8,15-Hexahydroxy-10-(hydroxymethyl)-13-methyldibenzo[a,o]perylene-7,16-dione; |
| Density: | 1.807 g/cm3 |
| Boiling Point: | 1019.3 °C at 760 mmHg |
| Flash Point: | 584 °C |
| PSA: | 175.75000 |
| LogP: | 4.45010 |
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Specification
The Dibenzo[a,o]perylene-7,16-dione,1,3,4,6,8,15-hexahydroxy-10-(hydroxymethyl)-13-methyl-, with the CAS registry number 54328-09-5, is also known as Protopseudohypericin. This chemical's molecular formula is C30H18O9 and molecular weight is 522.46. What's more, its systematic name is 1,3,4,6,8,15-Hexahydroxy-10-(hydroxymethyl)-13-methyldibenzo[a,o]perylene-7,16-dione.
Physical properties of Dibenzo[a,o]perylene-7,16-dione,1,3,4,6,8,15-hexahydroxy-10-(hydroxymethyl)-13-methyl- are: (1)ACD/LogP: 7.23; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): 7.03; (4)ACD/LogD (pH 7.4): 4.34; (5)ACD/BCF (pH 5.5): 115695.85; (6)ACD/BCF (pH 7.4): 239.87; (7)ACD/KOC (pH 5.5): 128680.23; (8)ACD/KOC (pH 7.4): 266.79; (9)#H bond acceptors: 9; (10)#H bond donors: 7; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 98.75 Å2; (13)Index of Refraction: 1.952; (14)Molar Refractivity: 139.85 cm3; (15)Molar Volume: 289.1 cm3; (16)Polarizability: 55.44×10-24 cm3; (17)Surface Tension: 125.9 dyne/cm; (18)Density: 1.807 g/cm3; (19)Flash Point: 584 °C; (20)Enthalpy of Vaporization: 155.95 kJ/mol; (21)Boiling Point: 1019.3 °C at 760 mmHg.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1=CC(=C2C(=C1)C3=C4C5=CC(=CC(=C5C(=O)C6=C(C=C(C(=C46)C7=C3C(=C(C=C7O)
O)C2=O)O)O)O)CO)O
(2)InChI: InChI=1S/C30H18O9/c1-9-2-11-19(13(32)3-9)29(38)25-17(36)6-15(34)23-24-16(35)7-18(37)26-28(24)22(21(11)27(23)25)12-4-10(8-31)5-14(33)20(12)30(26)39/h2-7,31-37H,8H2,1H3
(3)InChIKey: QFAPJWSQKUFHAP-UHFFFAOYSA-N