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CAS No.: | 142698-60-0 |
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Name: | Macrocarpal B |
Molecular Structure: | |
Formula: | C28H40O6 |
Molecular Weight: | 472.6136 |
Synonyms: | 1,3-Benzenedicarboxaldehyde,5-[1-(decahydro-4-hydroxy-1,1,4,7-tetramethyl-1H-cycloprop[e]azulen-7-yl)-3-methylbutyl]-2,4,6-trihydroxy-,[1aR-[1aa,4a,4aa,7b(S*),7ab,7ba]]-;1H-Cycloprop[e]azulene,1,3-benzenedicarboxaldehyde deriv.; |
Density: | 1.201g/cm3 |
Boiling Point: | 535.7 °C at 760 mmHg |
Flash Point: | 291.8 °C |
PSA: | 115.06000 |
LogP: | 5.40760 |
The Macrocarpal B, with the CAS registry number 142698-60-0, is also known as 1, 3-Benzenedicarboxaldehyde, 5-[(1S)-1-[(1aR, 4R, 4aR, 7S, 7aS, 7bR)-decahydro-4-hydroxy-1, 1, 4, 7-tetramethyl-1H-cycloprop[e]azulen-7-yl]-3-methylbutyl]-2, 4, 6-trihydroxy-. This chemical's molecular formula is C28H40O6 and molecular weight is 472.6136. What's more, its IUPAC name is 5-[(1S)-1-[(1aR, 4R, 4aR, 7S, 7aS, 7bR)-4-Hydroxy-1, 1, 4, 7-tetramethyl-1a, 2, 3, 4a, 5, 6, 7a, 7b-octahydrocyclopropa[h]azulen-7-yl]-3-methylbutyl]-2, 4, 6-trihydroxybenzene-1, 3-dicarbaldehyde.
Physical properties about Macrocarpal B are: (1)ACD/LogP: 9.25; (2)# of Rule of 5 Violations: 1; (3)#H bond acceptors: 6; (4)#H bond donors: 4; (5)#Freely Rotating Bonds: 10; (6)Polar Surface Area: 71.06 Å2; (7)Index of Refraction: 1.595; (8)Molar Refractivity: 133.78 cm3; (9)Molar Volume: 393.5 cm3; (10)Polarizability: 53.03×10-24 cm3; (11)Surface Tension: 51.9 dyne/cm; (12)Density: 1.201 g/cm3; (13)Flash Point: 291.8 °C; (14)Enthalpy of Vaporization: 85.49 kJ/mol; (15)Boiling Point: 535.7 °C at 760 mmHg; (16)Vapour Pressure: 2.63E-12 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=Cc1c(O)c(c(O)c(C=O)c1O)[C@H]([C@]3(CC[C@H]2[C@](O)(CC[C@@H]4[C@H]([C@@H]23)C4(C)C)C)C)CC(C)C
(2) InChI: InChI=1/C28H40O6/c1-14(2)11-19(20-24(32)15(12-29)23(31)16(13-30)25(20)33)27(5)9-7-18-22(27)21-17(26(21,3)4)8-10-28(18,6)34/h12-14,17-19,21-22,31-34H,7-11H2,1-6H3/t17-,18-,19-,21-,22-,27-,28-/m1/s1
(3) InChIKey: IBLPTYJTKWQCDX-NGLILROZBL