Macrocarpal B supplier | CasNO.142698-60-0

Name
Macrocarpal B
EINECS
CAS No. 142698-60-0
Density 1.201g/cm³
Solubility
Melting Point
Formula C₂₈H₄₀O₆
Boiling Point 535.7 °C at 760 mmHg
Molecular Weight 472.6136
Flash Point 291.8 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
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.;
PSA 115.06000
LogP 5.40760

Macrocarpal B Specification

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

Product Name

Macrocarpal B

Macrocarpal B Specification

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