CAS No.131175-87-6,(3R,5aS,6R,8aS,9R,12R,12aR)-Decahydro-3,6,9-trimethyl-3,12-epoxy-12H-pyrano[4,3-j]-1,2-benzodioxepin-10-ol Suppliers

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Basic Information

Molecular Structure:
CAS No.:	131175-87-6
Name:	(3R,5aS,6R,8aS,9R,12R,12aR)-Decahydro-3,6,9-trimethyl-3,12-epoxy-12H-pyrano[4,3-j]-1,2-benzodioxepin-10-ol
Article Data:	1

Formula:	C₁₅H₂₄O₅
Molecular Weight:	284.353
Synonyms:	3,12-Epoxy-12H-pyrano[4,3-j]-1,2-benzodioxepin-10-ol, decahydro-3,6,9-trimethyl-, (3R,5aS,6R,8aS,9R,12R,12aR)-[partial]-;
Density:	1.25 g/cm³
Boiling Point:	375.621 °C at 760 mmHg
Flash Point:	180.969 °C
PSA:	57.15000
LogP:	2.18670

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Specification

The 10ξ-Dihydroartemisinin, with the CAS registry number 131175-87-6, is also known as 3,12-Epoxy-12H-pyrano[4,3-j]-1,2-benzodioxepin-10-ol, decahydro-3,6,9-trimethyl-, (3R,5aS,6R,8aS,9R,12R,12aR)-[partial]-. This chemical's molecular formula is C₁₅H₂₄O₅ and molecular weight is 284.35. What's more, its systematic name is (1R,4S,5R,8S,9R,12R,13R)-1,5,9-Trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-ol.

Physical properties of 10ξ-Dihydroartemisinin are: (1)ACD/LogP: 2.604; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.60; (4)ACD/LogD (pH 7.4): 2.60; (5)ACD/BCF (pH 5.5): 56.16; (6)ACD/BCF (pH 7.4): 56.16; (7)ACD/KOC (pH 5.5): 622.08; (8)ACD/KOC (pH 7.4): 622.08; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 57.15 Å²; (13)Index of Refraction: 1.543; (14)Molar Refractivity: 71.712 cm³; (15)Molar Volume: 227.563 cm³; (16)Polarizability: 28.429×10^-24cm³; (17)Surface Tension: 45.7 dyne/cm; (18)Density: 1.25 g/cm³; (19)Flash Point: 180.969 °C; (20)Enthalpy of Vaporization: 72.094 kJ/mol; (21)Boiling Point: 375.621 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O1C(O)[C@@H]([C@@H]4CC[C@@H](C)[C@H]3[C@@]42OO[C@](O[C@@H]12)(C)CC3)C
(2)Std. InChI: InChI=1S/C15H24O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-13,16H,4-7H2,1-3H3/t8-,9-,10+,11+,12?,13-,14-,15-/m1/s1
(3)Std. InChIKey: BJDCWCLMFKKGEE-HVDUHBCDSA-N