CAS No.58546-55-7,2-BUTENOIC ACID, 2-METHYL-, (5S,6S,7S,13AS)-5,6,7,13A-TETRAHYDRO-6-HYDROXY-1,2,3,13-TETRAMETHOXY-6,7-DIMETHYLBENZO[3,4]CYCLOOCTA[1,2-F][1,3]BENZODIOXOL-5-YL ESTER, (2Z)- Suppliers

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Basic Information

Molecular Structure:
CAS No.:	58546-55-7
Name:	2-BUTENOIC ACID, 2-METHYL-, (5S,6S,7S,13AS)-5,6,7,13A-TETRAHYDRO-6-HYDROXY-1,2,3,13-TETRAMETHOXY-6,7-DIMETHYLBENZO[3,4]CYCLOOCTA[1,2-F][1,3]BENZODIOXOL-5-YL ESTER, (2Z)-

Formula:	C₂₈H₃₄O₉
Molecular Weight:	514.573
Synonyms:	Gomisin B;Schisantherin B;Schizantherin B;Wuweizi ester B;
Density:	1.28 g/cm³
Boiling Point:	638.6 °C at 760 mmHg
Flash Point:	206.4 °C
PSA:	101.91000
LogP:	4.43340

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Specification

This chemical is called Schisantherin B, and its systematic name is (5S,6S,7S)-6-hydroxy-1,2,3,13-tetramethoxy-6,7-dimethyl-5,6,7,8-tetrahydrobenzo[3',4']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxol-5-yl (2Z)-2-methylbut-2-enoate. With the molecular formula of C₂₈H₃₄O₉, its molecular weight is 514.56. The CAS registry number of this chemical is 58546-55-7.

Other characteristics of the Schisantherin B can be summarised as followings: (1)ACD/LogP: 6.06; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 6.06; (4)ACD/LogD (pH 7.4): 6.06; (5)ACD/BCF (pH 5.5): 23583.19; (6)ACD/BCF (pH 7.4): 23583.16; (7)ACD/KOC (pH 5.5): 46934.75; (8)ACD/KOC (pH 7.4): 46934.7; (9)#H bond acceptors: 9; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 90.91 Å²; (13)Index of Refraction: 1.588; (14)Molar Refractivity: 134.89 cm³; (15)Molar Volume: 400.3 cm³; (16)Polarizability: 53.47×10^-24cm³; (17)Surface Tension: 54.1 dyne/cm; (18)Density: 1.28 g/cm³; (19)Flash Point: 206.4 °C; (20)Enthalpy of Vaporization: 99.12 kJ/mol; (21)Boiling Point: 638.6 °C at 760 mmHg; (22)Vapour Pressure: 3.51E-17 mmHg at 25°C.

You can still convert the following datas into molecular structure:
1.SMILES: O=C(O[C@H]4c1c(c(OC)c(OC)c(OC)c1)c3c(OC)c2OCOc2cc3C[C@H](C)[C@@]4(O)C)\C(=C/C)C
2.InChI: InChI=1/C28H34O9/c1-9-14(2)27(29)37-26-17-12-18(31-5)22(32-6)25(34-8)21(17)20-16(10-15(3)28(26,4)30)11-19-23(24(20)33-7)36-13-35-19/h9,11-12,15,26,30H,10,13H2,1-8H3/b14-9-/t15-,26-,28-/m0/s1
3.InChIKey: BKGUPIVDQHHVMV-RZGKOBFOBK